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

C40H46F4N8O2 — CID 153091936

IUPACN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide
SMILESCc1c(C(=O)NC2(C(F)F)CC2)cc(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)c(F)c1F
InChIInChI=1S/C40H46F4N8O2/c1-21(2)51-20-46-28-16-26(47-34(32(28)51)48-27-15-25(22(3)30(41)31(27)42)35(53)49-40(10-11-40)36(43)44)23-14-29-33(45-19-23)38(4,5)37(54)52(29)24-17-39(6,18-24)50-12-8-7-9-13-50/h14-16,19-21,24,36H,7-13,17-18H2,1-6H3,(H,47,48)(H,49,53)
InChIKeyVPILOEZMAGULGB-UHFFFAOYSA-N
MW746.85 g/mol
LogP7.96
Rot. Bonds9

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

N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide (PubChem CID 153091936) has the molecular formula C40H46F4N8O2 and a molecular weight of 746.85 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide
PubChem CID153091936
Molecular FormulaC40H46F4N8O2
Molecular Weight746.85 g/mol
Exact Mass746.37
IUPAC NameN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide
SMILESCc1c(C(=O)NC2(C(F)F)CC2)cc(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)c(F)c1F
InChIInChI=1S/C40H46F4N8O2/c1-21(2)51-20-46-28-16-26(47-34(32(28)51)48-27-15-25(22(3)30(41)31(27)42)35(53)49-40(10-11-40)36(43)44)23-14-29-33(45-19-23)38(4,5)37(54)52(29)24-17-39(6,18-24)50-12-8-7-9-13-50/h14-16,19-21,24,36H,7-13,17-18H2,1-6H3,(H,47,48)(H,49,53)
InChIKeyVPILOEZMAGULGB-UHFFFAOYSA-N
XLogP7.96
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?
The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide (CID 153091936) is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide.
What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?
The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide is Cc1c(C(=O)NC2(C(F)F)CC2)cc(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)c(F)c1F.
What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?
The InChIKey is VPILOEZMAGULGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4N8O2/c1-21(2)51-20-46-28-16-26(47-34(32(28)51)48-27-15-25(22(3)30(41)31(27)42)35(53)49-40(10-11-40)36(43)44)23-14-29-33(45-19-23)38(4,5)37(54)52(29)24-17-39(6,18-24)50-12-8-7-9-13-50/h14-16,19-21,24,36H,7-13,17-18H2,1-6H3,(H,47,48)(H,49,53).
What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?
N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide has a molecular weight of 746.85 g/mol, XLogP of 7.96, 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]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide is sourced from PubChem (CID 153091936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).