methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate

C32H23ClF6N6O3 — CID 135371709

IUPACmethyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc3[nH]ncc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1Cl
InChIInChI=1S/C32H23ClF6N6O3/c1-48-31(47)19-7-14(2-3-21(19)33)17-10-22-24(11-40-43-22)42-27(17)23(6-13-4-15(34)8-16(35)5-13)41-25(46)12-45-29-26(28(44-45)30(36)37)18-9-20(18)32(29,38)39/h2-5,7-8,10-11,18,20,23,30H,6,9,12H2,1H3,(H,40,43)(H,41,46)/t18-,20+,23-/m0/s1
InChIKeyJAKMGGLZZNXFRC-NOXFTYBFSA-N
MW689.02 g/mol
LogP6.79
Rot. Bonds9

About methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate

methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate (PubChem CID 135371709) has the molecular formula C32H23ClF6N6O3 and a molecular weight of 689.02 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate
PubChem CID135371709
Molecular FormulaC32H23ClF6N6O3
Molecular Weight689.02 g/mol
Exact Mass688.14
IUPAC Namemethyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc3[nH]ncc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1Cl
InChIInChI=1S/C32H23ClF6N6O3/c1-48-31(47)19-7-14(2-3-21(19)33)17-10-22-24(11-40-43-22)42-27(17)23(6-13-4-15(34)8-16(35)5-13)41-25(46)12-45-29-26(28(44-45)30(36)37)18-9-20(18)32(29,38)39/h2-5,7-8,10-11,18,20,23,30H,6,9,12H2,1H3,(H,40,43)(H,41,46)/t18-,20+,23-/m0/s1
InChIKeyJAKMGGLZZNXFRC-NOXFTYBFSA-N
XLogP6.79
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate (CID 135371709) is methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate is COC(=O)c1cc(-c2cc3[nH]ncc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The InChIKey is JAKMGGLZZNXFRC-NOXFTYBFSA-N. The full InChI is InChI=1S/C32H23ClF6N6O3/c1-48-31(47)19-7-14(2-3-21(19)33)17-10-22-24(11-40-43-22)42-27(17)23(6-13-4-15(34)8-16(35)5-13)41-25(46)12-45-29-26(28(44-45)30(36)37)18-9-20(18)32(29,38)39/h2-5,7-8,10-11,18,20,23,30H,6,9,12H2,1H3,(H,40,43)(H,41,46)/t18-,20+,23-/m0/s1.
What are the key properties of methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate?
methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate has a molecular weight of 689.02 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 135371709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).