N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide

C23H21ClF2N6O4 — CID 169025479

IUPACN-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CN(C(=O)CN)C4)c(Cl)c3)[nH]2)c(F)c1F
InChIInChI=1S/C23H21ClF2N6O4/c1-36-17-5-4-14(19(25)20(17)26)16-8-28-21(31-16)23(35)29-11-2-3-13(15(24)6-11)22(34)30-12-9-32(10-12)18(33)7-27/h2-6,8,12H,7,9-10,27H2,1H3,(H,28,31)(H,29,35)(H,30,34)
InChIKeyMKEFMIQOGJAEHS-UHFFFAOYSA-N
MW518.91 g/mol
LogP2.17
Rot. Bonds7

About N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide

N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide (PubChem CID 169025479) has the molecular formula C23H21ClF2N6O4 and a molecular weight of 518.91 g/mol. Its IUPAC name is N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide
PubChem CID169025479
Molecular FormulaC23H21ClF2N6O4
Molecular Weight518.91 g/mol
Exact Mass518.13
IUPAC NameN-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CN(C(=O)CN)C4)c(Cl)c3)[nH]2)c(F)c1F
InChIInChI=1S/C23H21ClF2N6O4/c1-36-17-5-4-14(19(25)20(17)26)16-8-28-21(31-16)23(35)29-11-2-3-13(15(24)6-11)22(34)30-12-9-32(10-12)18(33)7-27/h2-6,8,12H,7,9-10,27H2,1H3,(H,28,31)(H,29,35)(H,30,34)
InChIKeyMKEFMIQOGJAEHS-UHFFFAOYSA-N
XLogP2.17
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.91
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807902
N-[3-chloro-4-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 168865183
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-[4-[[3-(aminomethyl)cyclobutyl]methylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 168865196
N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 163661912
N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
CID 166666949
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
N-[4-[4-[3-(3-amino-3-oxopropoxy)propanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
CID 166666901
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide
CID 175413968
N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 168865163

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide (CID 169025479) is N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CN(C(=O)CN)C4)c(Cl)c3)[nH]2)c(F)c1F.
What is the InChIKey of N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide?
The InChIKey is MKEFMIQOGJAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O4/c1-36-17-5-4-14(19(25)20(17)26)16-8-28-21(31-16)23(35)29-11-2-3-13(15(24)6-11)22(34)30-12-9-32(10-12)18(33)7-27/h2-6,8,12H,7,9-10,27H2,1H3,(H,28,31)(H,29,35)(H,30,34).
What are the key properties of N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide?
N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide has a molecular weight of 518.91 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 169025479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).