N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide

C28H31ClF2N6O4 — CID 166666949

IUPACN-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
SMILESCOc1ccc(Cc2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CN(C)C)CC4)c(Cl)c3)[nH]2)c(F)c1F
InChIInChI=1S/C28H31ClF2N6O4/c1-36(2)15-23(38)33-17-8-10-37(11-9-17)28(40)20-6-5-18(13-21(20)29)35-27(39)26-32-14-19(34-26)12-16-4-7-22(41-3)25(31)24(16)30/h4-7,13-14,17H,8-12,15H2,1-3H3,(H,32,34)(H,33,38)(H,35,39)
InChIKeyKNFHXJYKZSFWQC-UHFFFAOYSA-N
MW589.04 g/mol
LogP3.48
Rot. Bonds9

About N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide (PubChem CID 166666949) has the molecular formula C28H31ClF2N6O4 and a molecular weight of 589.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
PubChem CID166666949
Molecular FormulaC28H31ClF2N6O4
Molecular Weight589.04 g/mol
Exact Mass588.21
IUPAC NameN-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide
SMILESCOc1ccc(Cc2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CN(C)C)CC4)c(Cl)c3)[nH]2)c(F)c1F
InChIInChI=1S/C28H31ClF2N6O4/c1-36(2)15-23(38)33-17-8-10-37(11-9-17)28(40)20-6-5-18(13-21(20)29)35-27(39)26-32-14-19(34-26)12-16-4-7-22(41-3)25(31)24(16)30/h4-7,13-14,17H,8-12,15H2,1-3H3,(H,32,34)(H,33,38)(H,35,39)
InChIKeyKNFHXJYKZSFWQC-UHFFFAOYSA-N
XLogP3.48
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.04
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide
CID 166666911
N-[3-chloro-4-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807903
3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid
CID 172812705
N-[3-chloro-4-[4-[[(2S)-4-hydroxy-2,3-dihydro-1H-pyrrole-2-carbonyl]amino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 167211312
N-[4-[[1-(2-aminoacetyl)azetidin-3-yl]carbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1H-imidazole-2-carboxamide
CID 169025479
1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide
CID 156807644
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101454
1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 156807709
N-[3-chloro-4-[4-(pyrrolidin-3-ylsulfonylamino)piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176895
N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;hydrochloride
CID 166463525

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 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) is N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide is COc1ccc(Cc2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CN(C)C)CC4)c(Cl)c3)[nH]2)c(F)c1F.
What is the InChIKey of N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?
The InChIKey is KNFHXJYKZSFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N6O4/c1-36(2)15-23(38)33-17-8-10-37(11-9-17)28(40)20-6-5-18(13-21(20)29)35-27(39)26-32-14-19(34-26)12-16-4-7-22(41-3)25(31)24(16)30/h4-7,13-14,17H,8-12,15H2,1-3H3,(H,32,34)(H,33,38)(H,35,39).
What are the key properties of N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide?
N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide has a molecular weight of 589.04 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[[2-(dimethylamino)acetyl]amino]piperidine-1-carbonyl]phenyl]-5-[(2,3-difluoro-4-methoxyphenyl)methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 166666949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).