5-[5-[1-[[2-[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-fluorobenzamide

C31H22F7N7O2 — CID 142466168

IUPAC5-[5-[1-[[2-[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-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F
InChIInChI=1S/C31H22F7N7O2/c32-14-3-12(4-15(33)7-14)5-22(41-24(46)11-45-28-25(27(44-45)29(35)36)17-8-19(17)31(28,37)38)26-16(9-21-23(42-26)10-40-43-21)13-1-2-20(34)18(6-13)30(39)47/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H2,39,47)(H,40,43)(H,41,46)
InChIKeyDPLQQMCMJGUOBO-UHFFFAOYSA-N
MW657.55 g/mol
LogP5.58
Rot. Bonds9

About 5-[5-[1-[[2-[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-fluorobenzamide

5-[5-[1-[[2-[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-fluorobenzamide (PubChem CID 142466168) has the molecular formula C31H22F7N7O2 and a molecular weight of 657.55 g/mol. Its IUPAC name is 5-[5-[1-[[2-[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-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[1-[[2-[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-fluorobenzamide
PubChem CID142466168
Molecular FormulaC31H22F7N7O2
Molecular Weight657.55 g/mol
Exact Mass657.17
IUPAC Name5-[5-[1-[[2-[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-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F
InChIInChI=1S/C31H22F7N7O2/c32-14-3-12(4-15(33)7-14)5-22(41-24(46)11-45-28-25(27(44-45)29(35)36)17-8-19(17)31(28,37)38)26-16(9-21-23(42-26)10-40-43-21)13-1-2-20(34)18(6-13)30(39)47/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H2,39,47)(H,40,43)(H,41,46)
InChIKeyDPLQQMCMJGUOBO-UHFFFAOYSA-N
XLogP5.58
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.55
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[5-[1-[[2-[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-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[2-[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-fluorobenzamide?
The IUPAC name of 5-[5-[1-[[2-[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-fluorobenzamide (CID 142466168) is 5-[5-[1-[[2-[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-fluorobenzamide.
What is the SMILES notation for 5-[5-[1-[[2-[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-fluorobenzamide?
The canonical SMILES for 5-[5-[1-[[2-[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-fluorobenzamide is NC(=O)c1cc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F.
What is the InChIKey of 5-[5-[1-[[2-[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-fluorobenzamide?
The InChIKey is DPLQQMCMJGUOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F7N7O2/c32-14-3-12(4-15(33)7-14)5-22(41-24(46)11-45-28-25(27(44-45)29(35)36)17-8-19(17)31(28,37)38)26-16(9-21-23(42-26)10-40-43-21)13-1-2-20(34)18(6-13)30(39)47/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H2,39,47)(H,40,43)(H,41,46).
What are the key properties of 5-[5-[1-[[2-[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-fluorobenzamide?
5-[5-[1-[[2-[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-fluorobenzamide has a molecular weight of 657.55 g/mol, XLogP of 5.58, 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-[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-fluorobenzamide is sourced from PubChem (CID 142466168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).