bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane

C193H145Cl5F31N43O18 — CID 159599717

IUPACbis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane
SMILESC.C.OC[C@@H](O)c1cnc(-c2cc3ccnc(Nc4ccc(C(F)(F)F)cn4)c3cn2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3n2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3n2)c(F)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ncnc3c2)c(F)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nncc3c2)c(F)c1.OC[C@@H](O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(F)c1
InChIInChI=1S/2C22H16ClF3N4O2.3C21H15ClF3N5O2.4C21H15F4N5O2.2CH4/c2*23-17-8-14(18(32)11-31)9-29-20(17)13-1-3-16-12(7-13)5-6-27-21(16)30-19-4-2-15(10-28-19)22(24,25)26;22-14-7-11(17(32)10-31)8-28-19(14)16-3-2-13-15(29-16)5-6-26-20(13)30-18-4-1-12(9-27-18)21(23,24)25;22-15-5-12(17(32)10-31)7-29-19(15)16-6-11-3-4-26-20(14(11)9-27-16)30-18-2-1-13(8-28-18)21(23,24)25;22-15-6-12(16(32)10-31)7-28-18(15)13-5-11-3-4-26-20(19(11)29-8-13)30-17-2-1-14(9-27-17)21(23,24)25;22-14-7-11(17(32)10-31)8-28-19(14)16-3-2-13-15(29-16)5-6-26-20(13)30-18-4-1-12(9-27-18)21(23,24)25;22-15-5-12(17(32)9-31)7-27-19(15)11-1-3-14-16(6-11)28-10-29-20(14)30-18-4-2-13(8-26-18)21(23,24)25;22-16-6-13(17(32)10-31)7-27-19(16)11-1-3-15-12(5-11)8-28-30-20(15)29-18-4-2-14(9-26-18)21(23,24)25;22-15-6-12(16(32)10-31)7-28-18(15)13-5-11-3-4-26-20(19(11)29-8-13)30-17-2-1-14(9-27-17)21(23,24)25;;/h2*1-10,18,31-32H,11H2,(H,27,28,30);1-9,17,31-32H,10H2,(H,26,27,30);1-9,17,31-32H,10H2,(H,26,28,30);1-9,16,31-32H,10H2,(H,26,27,30);1-9,17,31-32H,10H2,(H,26,27,30);1-8,10,17,31-32H,9H2,(H,26,28,29,30);1-9,17,31-32H,10H2,(H,26,29,30);1-9,16,31-32H,10H2,(H,26,27,30);2*1H4/t2*18-;2*17-;16-;3*17-;16-;;/m111111111../s1
InChIKeyMLHURVFCWZPBSB-ZRHIVUMLSA-N
MW4120.77 g/mol
LogP41.18
Rot. Bonds45

About bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane

bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane (PubChem CID 159599717) has the molecular formula C193H145Cl5F31N43O18 and a molecular weight of 4120.77 g/mol. Its IUPAC name is bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane.

Molecular Properties

Compound Namebis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane
PubChem CID159599717
Molecular FormulaC193H145Cl5F31N43O18
Molecular Weight4120.77 g/mol
Exact Mass4115.97
IUPAC Namebis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane
SMILESC.C.OC[C@@H](O)c1cnc(-c2cc3ccnc(Nc4ccc(C(F)(F)F)cn4)c3cn2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3n2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3n2)c(F)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ncnc3c2)c(F)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nncc3c2)c(F)c1.OC[C@@H](O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(F)c1
InChIInChI=1S/2C22H16ClF3N4O2.3C21H15ClF3N5O2.4C21H15F4N5O2.2CH4/c2*23-17-8-14(18(32)11-31)9-29-20(17)13-1-3-16-12(7-13)5-6-27-21(16)30-19-4-2-15(10-28-19)22(24,25)26;22-14-7-11(17(32)10-31)8-28-19(14)16-3-2-13-15(29-16)5-6-26-20(13)30-18-4-1-12(9-27-18)21(23,24)25;22-15-5-12(17(32)10-31)7-29-19(15)16-6-11-3-4-26-20(14(11)9-27-16)30-18-2-1-13(8-28-18)21(23,24)25;22-15-6-12(16(32)10-31)7-28-18(15)13-5-11-3-4-26-20(19(11)29-8-13)30-17-2-1-14(9-27-17)21(23,24)25;22-14-7-11(17(32)10-31)8-28-19(14)16-3-2-13-15(29-16)5-6-26-20(13)30-18-4-1-12(9-27-18)21(23,24)25;22-15-5-12(17(32)9-31)7-27-19(15)11-1-3-14-16(6-11)28-10-29-20(14)30-18-4-2-13(8-26-18)21(23,24)25;22-16-6-13(17(32)10-31)7-27-19(16)11-1-3-15-12(5-11)8-28-30-20(15)29-18-4-2-14(9-26-18)21(23,24)25;22-15-6-12(16(32)10-31)7-28-18(15)13-5-11-3-4-26-20(19(11)29-8-13)30-17-2-1-14(9-27-17)21(23,24)25;;/h2*1-10,18,31-32H,11H2,(H,27,28,30);1-9,17,31-32H,10H2,(H,26,27,30);1-9,17,31-32H,10H2,(H,26,28,30);1-9,16,31-32H,10H2,(H,26,27,30);1-9,17,31-32H,10H2,(H,26,27,30);1-8,10,17,31-32H,9H2,(H,26,28,29,30);1-9,17,31-32H,10H2,(H,26,29,30);1-9,16,31-32H,10H2,(H,26,27,30);2*1H4/t2*18-;2*17-;16-;3*17-;16-;;/m111111111../s1
InChIKeyMLHURVFCWZPBSB-ZRHIVUMLSA-N
XLogP41.18
TPSA910.67 Ų
H-Bond Donors27
H-Bond Acceptors61
Rotatable Bonds45
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004120.77
LogP ≤ 541.18
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1061

Analyze bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane?
The IUPAC name of bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane (CID 159599717) is bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane.
What is the SMILES notation for bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane?
The canonical SMILES for bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane is C.C.OC[C@@H](O)c1cnc(-c2cc3ccnc(Nc4ccc(C(F)(F)F)cn4)c3cn2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3n2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nccc3n2)c(F)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ncnc3c2)c(F)c1.OC[C@@H](O)c1cnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)nncc3c2)c(F)c1.OC[C@@H](O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(Cl)c1.OC[C@@H](O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)nccc3c2)c(F)c1.
What is the InChIKey of bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane?
The InChIKey is MLHURVFCWZPBSB-ZRHIVUMLSA-N. The full InChI is InChI=1S/2C22H16ClF3N4O2.3C21H15ClF3N5O2.4C21H15F4N5O2.2CH4/c2*23-17-8-14(18(32)11-31)9-29-20(17)13-1-3-16-12(7-13)5-6-27-21(16)30-19-4-2-15(10-28-19)22(24,25)26;22-14-7-11(17(32)10-31)8-28-19(14)16-3-2-13-15(29-16)5-6-26-20(13)30-18-4-1-12(9-27-18)21(23,24)25;22-15-5-12(17(32)10-31)7-29-19(15)16-6-11-3-4-26-20(14(11)9-27-16)30-18-2-1-13(8-28-18)21(23,24)25;22-15-6-12(16(32)10-31)7-28-18(15)13-5-11-3-4-26-20(19(11)29-8-13)30-17-2-1-14(9-27-17)21(23,24)25;22-14-7-11(17(32)10-31)8-28-19(14)16-3-2-13-15(29-16)5-6-26-20(13)30-18-4-1-12(9-27-18)21(23,24)25;22-15-5-12(17(32)9-31)7-27-19(15)11-1-3-14-16(6-11)28-10-29-20(14)30-18-4-2-13(8-26-18)21(23,24)25;22-16-6-13(17(32)10-31)7-27-19(16)11-1-3-15-12(5-11)8-28-30-20(15)29-18-4-2-14(9-26-18)21(23,24)25;22-15-6-12(16(32)10-31)7-28-18(15)13-5-11-3-4-26-20(19(11)29-8-13)30-17-2-1-14(9-27-17)21(23,24)25;;/h2*1-10,18,31-32H,11H2,(H,27,28,30);1-9,17,31-32H,10H2,(H,26,27,30);1-9,17,31-32H,10H2,(H,26,28,30);1-9,16,31-32H,10H2,(H,26,27,30);1-9,17,31-32H,10H2,(H,26,27,30);1-8,10,17,31-32H,9H2,(H,26,28,29,30);1-9,17,31-32H,10H2,(H,26,29,30);1-9,16,31-32H,10H2,(H,26,27,30);2*1H4/t2*18-;2*17-;16-;3*17-;16-;;/m111111111../s1.
What are the key properties of bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane?
bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane has a molecular weight of 4120.77 g/mol, XLogP of 41.18, 45 rotatable bonds, 27 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S)-1-[5-chloro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]isoquinolin-6-yl]-3-pyridinyl]ethane-1,2-diol);(1S)-1-[5-chloro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-chloro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,6-naphthyridin-2-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[8-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,7-naphthyridin-3-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]amino]phthalazin-6-yl]-3-pyridinyl]ethane-1,2-diol;(1S)-1-[5-fluoro-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]quinazolin-7-yl]-3-pyridinyl]ethane-1,2-diol;methane is sourced from PubChem (CID 159599717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).