N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide

C39H44F4N8O2 — CID 163200176

IUPACN-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide
SMILESCC(C)n1cnc2cc(-c3cnc4c(c3)N(C3(C)CC(N5CCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(C(F)F)CC4)cc(F)c3F)c21
InChIInChI=1S/C39H44F4N8O2/c1-21(2)50-20-45-28-16-26(46-33(31(28)50)47-27-14-22(13-25(40)30(27)41)34(52)48-39(9-10-39)35(42)43)23-15-29-32(44-19-23)37(3,4)36(53)51(29)38(5)17-24(18-38)49-11-7-6-8-12-49/h13-16,19-21,24,35H,6-12,17-18H2,1-5H3,(H,46,47)(H,48,52)
InChIKeyKDQRBOWSRYKELQ-UHFFFAOYSA-N
MW732.83 g/mol
LogP7.65
Rot. Bonds9

About N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide

N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide (PubChem CID 163200176) has the molecular formula C39H44F4N8O2 and a molecular weight of 732.83 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide
PubChem CID163200176
Molecular FormulaC39H44F4N8O2
Molecular Weight732.83 g/mol
Exact Mass732.35
IUPAC NameN-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide
SMILESCC(C)n1cnc2cc(-c3cnc4c(c3)N(C3(C)CC(N5CCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(C(F)F)CC4)cc(F)c3F)c21
InChIInChI=1S/C39H44F4N8O2/c1-21(2)50-20-45-28-16-26(46-33(31(28)50)47-27-14-22(13-25(40)30(27)41)34(52)48-39(9-10-39)35(42)43)23-15-29-32(44-19-23)37(3,4)36(53)51(29)38(5)17-24(18-38)49-11-7-6-8-12-49/h13-16,19-21,24,35H,6-12,17-18H2,1-5H3,(H,46,47)(H,48,52)
InChIKeyKDQRBOWSRYKELQ-UHFFFAOYSA-N
XLogP7.65
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide?
The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide (CID 163200176) is N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide.
What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide?
The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide is CC(C)n1cnc2cc(-c3cnc4c(c3)N(C3(C)CC(N5CCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(C(F)F)CC4)cc(F)c3F)c21.
What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide?
The InChIKey is KDQRBOWSRYKELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F4N8O2/c1-21(2)50-20-45-28-16-26(46-33(31(28)50)47-27-14-22(13-25(40)30(27)41)34(52)48-39(9-10-39)35(42)43)23-15-29-32(44-19-23)37(3,4)36(53)51(29)38(5)17-24(18-38)49-11-7-6-8-12-49/h13-16,19-21,24,35H,6-12,17-18H2,1-5H3,(H,46,47)(H,48,52).
What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide?
N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide has a molecular weight of 732.83 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)cyclopropyl]-3-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4,5-difluorobenzamide is sourced from PubChem (CID 163200176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).