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]-2-fluoro-N-propan-2-ylsulfonylbenzamide

C34H28F7N7O4S — CID 135372099

IUPAC5-[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]-2-fluoro-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)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)ccc1F
InChIInChI=1S/C34H28F7N7O4S/c1-14(2)53(51,52)47-33(50)21-8-16(3-4-23(21)37)19-11-24-26(12-42-45-24)44-29(19)25(7-15-5-17(35)9-18(36)6-15)43-27(49)13-48-31-28(30(46-48)32(38)39)20-10-22(20)34(31,40)41/h3-6,8-9,11-12,14,20,22,25,32H,7,10,13H2,1-2H3,(H,42,45)(H,43,49)(H,47,50)/t20-,22+,25-/m0/s1
InChIKeyDOIXLHHDQIKNOY-HOKHCIIBSA-N
MW763.70 g/mol
LogP5.95
Rot. Bonds11

About 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide

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]-2-fluoro-N-propan-2-ylsulfonylbenzamide (PubChem CID 135372099) has the molecular formula C34H28F7N7O4S and a molecular weight of 763.70 g/mol. Its IUPAC name is 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name5-[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]-2-fluoro-N-propan-2-ylsulfonylbenzamide
PubChem CID135372099
Molecular FormulaC34H28F7N7O4S
Molecular Weight763.70 g/mol
Exact Mass763.18
IUPAC Name5-[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]-2-fluoro-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)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)ccc1F
InChIInChI=1S/C34H28F7N7O4S/c1-14(2)53(51,52)47-33(50)21-8-16(3-4-23(21)37)19-11-24-26(12-42-45-24)44-29(19)25(7-15-5-17(35)9-18(36)6-15)43-27(49)13-48-31-28(30(46-48)32(38)39)20-10-22(20)34(31,40)41/h3-6,8-9,11-12,14,20,22,25,32H,7,10,13H2,1-2H3,(H,42,45)(H,43,49)(H,47,50)/t20-,22+,25-/m0/s1
InChIKeyDOIXLHHDQIKNOY-HOKHCIIBSA-N
XLogP5.95
TPSA151.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.70
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide?
The IUPAC name of 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide (CID 135372099) is 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide?
The canonical SMILES for 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)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)ccc1F.
What is the InChIKey of 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide?
The InChIKey is DOIXLHHDQIKNOY-HOKHCIIBSA-N. The full InChI is InChI=1S/C34H28F7N7O4S/c1-14(2)53(51,52)47-33(50)21-8-16(3-4-23(21)37)19-11-24-26(12-42-45-24)44-29(19)25(7-15-5-17(35)9-18(36)6-15)43-27(49)13-48-31-28(30(46-48)32(38)39)20-10-22(20)34(31,40)41/h3-6,8-9,11-12,14,20,22,25,32H,7,10,13H2,1-2H3,(H,42,45)(H,43,49)(H,47,50)/t20-,22+,25-/m0/s1.
What are the key properties of 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide?
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]-2-fluoro-N-propan-2-ylsulfonylbenzamide has a molecular weight of 763.70 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-fluoro-N-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 135372099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).