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]benzamide

C31H22ClF6N7O2 — CID 154628842

IUPAC2-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]benzamide
SMILESNC(=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/C31H22ClF6N7O2/c32-20-2-1-13(6-18(20)30(39)47)16-9-21-23(10-40-43-21)42-26(16)22(5-12-3-14(33)7-15(34)4-12)41-24(46)11-45-28-25(27(44-45)29(35)36)17-8-19(17)31(28,37)38/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H2,39,47)(H,40,43)(H,41,46)/t17-,19+,22-/m0/s1
InChIKeyLTUYZOKIKVGQCP-KPLVRAHFSA-N
MW674.01 g/mol
LogP6.10
Rot. Bonds9

About 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]benzamide

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]benzamide (PubChem CID 154628842) has the molecular formula C31H22ClF6N7O2 and a molecular weight of 674.01 g/mol. Its IUPAC name is 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]benzamide.

Molecular Properties

Compound Name2-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]benzamide
PubChem CID154628842
Molecular FormulaC31H22ClF6N7O2
Molecular Weight674.01 g/mol
Exact Mass673.14
IUPAC Name2-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]benzamide
SMILESNC(=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/C31H22ClF6N7O2/c32-20-2-1-13(6-18(20)30(39)47)16-9-21-23(10-40-43-21)42-26(16)22(5-12-3-14(33)7-15(34)4-12)41-24(46)11-45-28-25(27(44-45)29(35)36)17-8-19(17)31(28,37)38/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H2,39,47)(H,40,43)(H,41,46)/t17-,19+,22-/m0/s1
InChIKeyLTUYZOKIKVGQCP-KPLVRAHFSA-N
XLogP6.10
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.01
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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]benzamide 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 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]benzamide?
The IUPAC name of 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]benzamide (CID 154628842) is 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]benzamide.
What is the SMILES notation for 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]benzamide?
The canonical SMILES for 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]benzamide is NC(=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 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]benzamide?
The InChIKey is LTUYZOKIKVGQCP-KPLVRAHFSA-N. The full InChI is InChI=1S/C31H22ClF6N7O2/c32-20-2-1-13(6-18(20)30(39)47)16-9-21-23(10-40-43-21)42-26(16)22(5-12-3-14(33)7-15(34)4-12)41-24(46)11-45-28-25(27(44-45)29(35)36)17-8-19(17)31(28,37)38/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H2,39,47)(H,40,43)(H,41,46)/t17-,19+,22-/m0/s1.
What are the key properties of 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]benzamide?
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]benzamide has a molecular weight of 674.01 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzamide is sourced from PubChem (CID 154628842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).