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

C39H45F3N8O3 — CID 147104419

IUPACN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCOCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)cc1C(=O)NC1(C(F)F)CC1
InChIInChI=1S/C39H45F3N8O3/c1-21(2)49-20-44-29-16-27(45-33(31(29)49)46-28-15-25(22(3)13-26(28)40)34(51)47-39(7-8-39)35(41)42)23-14-30-32(43-19-23)37(4,5)36(52)50(30)24-17-38(6,18-24)48-9-11-53-12-10-48/h13-16,19-21,24,35H,7-12,17-18H2,1-6H3,(H,45,46)(H,47,51)
InChIKeyBLHBISFSTVIMQX-UHFFFAOYSA-N
MW730.84 g/mol
LogP6.67
Rot. Bonds9

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

N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide (PubChem CID 147104419) has the molecular formula C39H45F3N8O3 and a molecular weight of 730.84 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
PubChem CID147104419
Molecular FormulaC39H45F3N8O3
Molecular Weight730.84 g/mol
Exact Mass730.36
IUPAC NameN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCOCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)cc1C(=O)NC1(C(F)F)CC1
InChIInChI=1S/C39H45F3N8O3/c1-21(2)49-20-44-29-16-27(45-33(31(29)49)46-28-15-25(22(3)13-26(28)40)34(51)47-39(7-8-39)35(41)42)23-14-30-32(43-19-23)37(4,5)36(52)50(30)24-17-38(6,18-24)48-9-11-53-12-10-48/h13-16,19-21,24,35H,7-12,17-18H2,1-6H3,(H,45,46)(H,47,51)
InChIKeyBLHBISFSTVIMQX-UHFFFAOYSA-N
XLogP6.67
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-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-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide (CID 147104419) is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide is Cc1cc(F)c(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCOCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)cc1C(=O)NC1(C(F)F)CC1.
What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The InChIKey is BLHBISFSTVIMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O3/c1-21(2)49-20-44-29-16-27(45-33(31(29)49)46-28-15-25(22(3)13-26(28)40)34(51)47-39(7-8-39)35(41)42)23-14-30-32(43-19-23)37(4,5)36(52)50(30)24-17-38(6,18-24)48-9-11-53-12-10-48/h13-16,19-21,24,35H,7-12,17-18H2,1-6H3,(H,45,46)(H,47,51).
What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-(3-methyl-3-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide has a molecular weight of 730.84 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 147104419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).