5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide

C25H26ClFN6O3 — CID 118419053

IUPAC5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide
SMILESCCN1CCC[C@H]1CN(C(=O)c1[nH]cnc1C(N)=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C25H26ClFN6O3/c1-2-32-11-3-4-18(32)13-33(25(36)22-21(23(28)34)29-14-30-22)17-8-6-16(7-9-17)31-24(35)19-10-5-15(27)12-20(19)26/h5-10,12,14,18H,2-4,11,13H2,1H3,(H2,28,34)(H,29,30)(H,31,35)/t18-/m0/s1
InChIKeySOTSRUVYGFSBMO-SFHVURJKSA-N
MW512.97 g/mol
LogP3.68
Rot. Bonds8

About 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide

5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419053) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide
PubChem CID118419053
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide
SMILESCCN1CCC[C@H]1CN(C(=O)c1[nH]cnc1C(N)=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C25H26ClFN6O3/c1-2-32-11-3-4-18(32)13-33(25(36)22-21(23(28)34)29-14-30-22)17-8-6-16(7-9-17)31-24(35)19-10-5-15(27)12-20(19)26/h5-10,12,14,18H,2-4,11,13H2,1H3,(H2,28,34)(H,29,30)(H,31,35)/t18-/m0/s1
InChIKeySOTSRUVYGFSBMO-SFHVURJKSA-N
XLogP3.68
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide
CID 118419440
5-N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-N-(2-cyclopentylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419258
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
5-N-[4-[(2-chloro-4-methylbenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118419029
5-N-[4-[(2-chloro-3-methoxybenzoyl)amino]phenyl]-5-N-ethyl-1H-imidazole-4,5-dicarboxamide
CID 118419409
5-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118419525
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
CID 118424150
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate
CID 118423977

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide (CID 118419053) is 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide is CCN1CCC[C@H]1CN(C(=O)c1[nH]cnc1C(N)=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is SOTSRUVYGFSBMO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-2-32-11-3-4-18(32)13-33(25(36)22-21(23(28)34)29-14-30-22)17-8-6-16(7-9-17)31-24(35)19-10-5-15(27)12-20(19)26/h5-10,12,14,18H,2-4,11,13H2,1H3,(H2,28,34)(H,29,30)(H,31,35)/t18-/m0/s1.
What are the key properties of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide?
5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 512.97 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).