5-[5-[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-methylbenzamide

C32H24F7N7O2 — CID 142466284

IUPAC5-[5-[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-methylbenzamide
SMILESCNC(=O)c1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F
InChIInChI=1S/C32H24F7N7O2/c1-40-31(48)19-7-14(2-3-21(19)35)17-10-22-24(11-41-44-22)43-27(17)23(6-13-4-15(33)8-16(34)5-13)42-25(47)12-46-29-26(28(45-46)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,40,48)(H,41,44)(H,42,47)/t18-,20+,23?/m0/s1
InChIKeyZVCHFXCZMJOELF-CDOORCJHSA-N
MW671.58 g/mol
LogP5.84
Rot. Bonds9

About 5-[5-[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-methylbenzamide

5-[5-[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-methylbenzamide (PubChem CID 142466284) has the molecular formula C32H24F7N7O2 and a molecular weight of 671.58 g/mol. Its IUPAC name is 5-[5-[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-methylbenzamide.

Molecular Properties

Compound Name5-[5-[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-methylbenzamide
PubChem CID142466284
Molecular FormulaC32H24F7N7O2
Molecular Weight671.58 g/mol
Exact Mass671.19
IUPAC Name5-[5-[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-methylbenzamide
SMILESCNC(=O)c1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F
InChIInChI=1S/C32H24F7N7O2/c1-40-31(48)19-7-14(2-3-21(19)35)17-10-22-24(11-41-44-22)43-27(17)23(6-13-4-15(33)8-16(34)5-13)42-25(47)12-46-29-26(28(45-46)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,40,48)(H,41,44)(H,42,47)/t18-,20+,23?/m0/s1
InChIKeyZVCHFXCZMJOELF-CDOORCJHSA-N
XLogP5.84
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.58
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[5-[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-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[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-methylbenzamide?
The IUPAC name of 5-[5-[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-methylbenzamide (CID 142466284) is 5-[5-[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-methylbenzamide.
What is the SMILES notation for 5-[5-[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-methylbenzamide?
The canonical SMILES for 5-[5-[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-methylbenzamide is CNC(=O)c1cc(-c2cc3[nH]ncc3nc2C(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-[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-methylbenzamide?
The InChIKey is ZVCHFXCZMJOELF-CDOORCJHSA-N. The full InChI is InChI=1S/C32H24F7N7O2/c1-40-31(48)19-7-14(2-3-21(19)35)17-10-22-24(11-41-44-22)43-27(17)23(6-13-4-15(33)8-16(34)5-13)42-25(47)12-46-29-26(28(45-46)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,40,48)(H,41,44)(H,42,47)/t18-,20+,23?/m0/s1.
What are the key properties of 5-[5-[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-methylbenzamide?
5-[5-[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-methylbenzamide has a molecular weight of 671.58 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[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-methylbenzamide is sourced from PubChem (CID 142466284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).