N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C25H26ClF2N5O3 — CID 168865196

IUPACN-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NCC4CC(CN)C4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C25H26ClF2N5O3/c1-33-19(17-5-6-20(36-2)22(28)21(17)27)12-30-23(33)25(35)32-15-3-4-16(18(26)9-15)24(34)31-11-14-7-13(8-14)10-29/h3-6,9,12-14H,7-8,10-11,29H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyKTINGRZEDAQAIL-UHFFFAOYSA-N
MW517.96 g/mol
LogP3.99
Rot. Bonds8

About N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 168865196) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID168865196
Molecular FormulaC25H26ClF2N5O3
Molecular Weight517.96 g/mol
Exact Mass517.17
IUPAC NameN-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NCC4CC(CN)C4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C25H26ClF2N5O3/c1-33-19(17-5-6-20(36-2)22(28)21(17)27)12-30-23(33)25(35)32-15-3-4-16(18(26)9-15)24(34)31-11-14-7-13(8-14)10-29/h3-6,9,12-14H,7-8,10-11,29H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyKTINGRZEDAQAIL-UHFFFAOYSA-N
XLogP3.99
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[3-(aminomethyl)cyclobutanecarbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807731
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 168865163
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807902
N-[4-(3-aminopyrrolidine-1-carbonyl)-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807587
N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide
CID 156807441
N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;hydrochloride
CID 166463525
N-[4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166498481
N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
CID 156807694
N-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807436
N-[4-[[1-[3-(2-aminoethoxy)propanoyl]piperidin-4-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 168865148
N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-4-hydroxypiperidine-4-carboxamide
CID 168865165

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 168865196) is N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NCC4CC(CN)C4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is KTINGRZEDAQAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-33-19(17-5-6-20(36-2)22(28)21(17)27)12-30-23(33)25(35)32-15-3-4-16(18(26)9-15)24(34)31-11-14-7-13(8-14)10-29/h3-6,9,12-14H,7-8,10-11,29H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 168865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).