2-chloro-N-cyclopropylsulfonyl-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

C34H26ClF6N7O4S — CID 153038294

IUPAC2-chloro-N-cyclopropylsulfonyl-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
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C34H26ClF6N7O4S/c35-23-4-1-15(8-21(23)33(50)47-53(51,52)18-2-3-18)19-11-24-26(12-42-45-24)44-29(19)25(7-14-5-16(36)9-17(37)6-14)43-27(49)13-48-31-28(30(46-48)32(38)39)20-10-22(20)34(31,40)41/h1,4-6,8-9,11-12,18,20,22,25,32H,2-3,7,10,13H2,(H,42,45)(H,43,49)(H,47,50)/t20-,22+,25-/m0/s1
InChIKeyVFEHWGHEUSZLCR-HOKHCIIBSA-N
MW778.13 g/mol
LogP6.22
Rot. Bonds11

About 2-chloro-N-cyclopropylsulfonyl-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-N-cyclopropylsulfonyl-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 153038294) has the molecular formula C34H26ClF6N7O4S and a molecular weight of 778.13 g/mol. Its IUPAC name is 2-chloro-N-cyclopropylsulfonyl-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-N-cyclopropylsulfonyl-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 CID153038294
Molecular FormulaC34H26ClF6N7O4S
Molecular Weight778.13 g/mol
Exact Mass777.14
IUPAC Name2-chloro-N-cyclopropylsulfonyl-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
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C34H26ClF6N7O4S/c35-23-4-1-15(8-21(23)33(50)47-53(51,52)18-2-3-18)19-11-24-26(12-42-45-24)44-29(19)25(7-14-5-16(36)9-17(37)6-14)43-27(49)13-48-31-28(30(46-48)32(38)39)20-10-22(20)34(31,40)41/h1,4-6,8-9,11-12,18,20,22,25,32H,2-3,7,10,13H2,(H,42,45)(H,43,49)(H,47,50)/t20-,22+,25-/m0/s1
InChIKeyVFEHWGHEUSZLCR-HOKHCIIBSA-N
XLogP6.22
TPSA151.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.13
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-cyclopropylsulfonyl-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropylsulfonyl-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-N-cyclopropylsulfonyl-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 153038294) is 2-chloro-N-cyclopropylsulfonyl-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-N-cyclopropylsulfonyl-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-N-cyclopropylsulfonyl-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 O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(Cl)c(C(=O)NS(=O)(=O)C2CC2)c1.
What is the InChIKey of 2-chloro-N-cyclopropylsulfonyl-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 VFEHWGHEUSZLCR-HOKHCIIBSA-N. The full InChI is InChI=1S/C34H26ClF6N7O4S/c35-23-4-1-15(8-21(23)33(50)47-53(51,52)18-2-3-18)19-11-24-26(12-42-45-24)44-29(19)25(7-14-5-16(36)9-17(37)6-14)43-27(49)13-48-31-28(30(46-48)32(38)39)20-10-22(20)34(31,40)41/h1,4-6,8-9,11-12,18,20,22,25,32H,2-3,7,10,13H2,(H,42,45)(H,43,49)(H,47,50)/t20-,22+,25-/m0/s1.
What are the key properties of 2-chloro-N-cyclopropylsulfonyl-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-N-cyclopropylsulfonyl-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 778.13 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropylsulfonyl-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 153038294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).