N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C31H33ClF2N6O4 — CID 156807510

IUPACN-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CC5CN(C(=O)C6CCNCC6)CC5C4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C31H33ClF2N6O4/c1-38-24(22-5-6-25(44-2)27(34)26(22)33)12-36-28(38)29(41)37-20-3-4-21(23(32)11-20)31(43)40-15-18-13-39(14-19(18)16-40)30(42)17-7-9-35-10-8-17/h3-6,11-12,17-19,35H,7-10,13-16H2,1-2H3,(H,37,41)
InChIKeyIWZRVLIVIZGVJW-UHFFFAOYSA-N
MW627.09 g/mol
LogP3.81
Rot. Bonds6

About N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807510) has the molecular formula C31H33ClF2N6O4 and a molecular weight of 627.09 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID156807510
Molecular FormulaC31H33ClF2N6O4
Molecular Weight627.09 g/mol
Exact Mass626.22
IUPAC NameN-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CC5CN(C(=O)C6CCNCC6)CC5C4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C31H33ClF2N6O4/c1-38-24(22-5-6-25(44-2)27(34)26(22)33)12-36-28(38)29(41)37-20-3-4-21(23(32)11-20)31(43)40-15-18-13-39(14-19(18)16-40)30(42)17-7-9-35-10-8-17/h3-6,11-12,17-19,35H,7-10,13-16H2,1-2H3,(H,37,41)
InChIKeyIWZRVLIVIZGVJW-UHFFFAOYSA-N
XLogP3.81
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.09
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807510) is N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CC5CN(C(=O)C6CCNCC6)CC5C4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is IWZRVLIVIZGVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N6O4/c1-38-24(22-5-6-25(44-2)27(34)26(22)33)12-36-28(38)29(41)37-20-3-4-21(23(32)11-20)31(43)40-15-18-13-39(14-19(18)16-40)30(42)17-7-9-35-10-8-17/h3-6,11-12,17-19,35H,7-10,13-16H2,1-2H3,(H,37,41).
What are the key properties of N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 627.09 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(piperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).