tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate

C43H40ClF7N8O6S — CID 118955258

IUPACtert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C43H40ClF7N8O6S/c1-41(2,3)65-40(61)58-12-13-64-25(19-58)8-6-24-7-9-26(27-10-11-30(44)34-36(27)57(4)55-39(34)56-66(5,62)63)35(52-24)31(16-21-14-22(45)17-23(46)15-21)53-32(60)20-59-38-33(37(54-59)43(49,50)51)28-18-29(28)42(38,47)48/h7,9-11,14-15,17,25,28-29,31H,12-13,16,18-20H2,1-5H3,(H,53,60)(H,55,56)/t25?,28-,29+,31-/m0/s1
InChIKeyCIGFSEWFECRBGZ-NXWXZDSRSA-N
MW965.35 g/mol
LogP7.45
Rot. Bonds9

About tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate

tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate (PubChem CID 118955258) has the molecular formula C43H40ClF7N8O6S and a molecular weight of 965.35 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate
PubChem CID118955258
Molecular FormulaC43H40ClF7N8O6S
Molecular Weight965.35 g/mol
Exact Mass964.24
IUPAC Nametert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
InChIInChI=1S/C43H40ClF7N8O6S/c1-41(2,3)65-40(61)58-12-13-64-25(19-58)8-6-24-7-9-26(27-10-11-30(44)34-36(27)57(4)55-39(34)56-66(5,62)63)35(52-24)31(16-21-14-22(45)17-23(46)15-21)53-32(60)20-59-38-33(37(54-59)43(49,50)51)28-18-29(28)42(38,47)48/h7,9-11,14-15,17,25,28-29,31H,12-13,16,18-20H2,1-5H3,(H,53,60)(H,55,56)/t25?,28-,29+,31-/m0/s1
InChIKeyCIGFSEWFECRBGZ-NXWXZDSRSA-N
XLogP7.45
TPSA162.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.35
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate (CID 118955258) is tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.
What is the InChIKey of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate?
The InChIKey is CIGFSEWFECRBGZ-NXWXZDSRSA-N. The full InChI is InChI=1S/C43H40ClF7N8O6S/c1-41(2,3)65-40(61)58-12-13-64-25(19-58)8-6-24-7-9-26(27-10-11-30(44)34-36(27)57(4)55-39(34)56-66(5,62)63)35(52-24)31(16-21-14-22(45)17-23(46)15-21)53-32(60)20-59-38-33(37(54-59)43(49,50)51)28-18-29(28)42(38,47)48/h7,9-11,14-15,17,25,28-29,31H,12-13,16,18-20H2,1-5H3,(H,53,60)(H,55,56)/t25?,28-,29+,31-/m0/s1.
What are the key properties of tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate?
tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate has a molecular weight of 965.35 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate is sourced from PubChem (CID 118955258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).