4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide

C25H24ClF2N5O3 — CID 159396048

IUPAC4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CC[C@@H](F)C2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C25H24ClF2N5O3/c26-20-12-16(27)3-6-19(20)21(34)11-15-1-4-18(5-2-15)32-25(36)23-22(30-14-31-23)24(35)29-8-10-33-9-7-17(28)13-33/h1-6,12,14,17H,7-11,13H2,(H,29,35)(H,30,31)(H,32,36)/t17-/m1/s1
InChIKeyLMSPJWGJWCNWRW-QGZVFWFLSA-N
MW515.95 g/mol
LogP3.65
Rot. Bonds9

About 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 159396048) has the molecular formula C25H24ClF2N5O3 and a molecular weight of 515.95 g/mol. Its IUPAC name is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
PubChem CID159396048
Molecular FormulaC25H24ClF2N5O3
Molecular Weight515.95 g/mol
Exact Mass515.15
IUPAC Name4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CC[C@@H](F)C2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C25H24ClF2N5O3/c26-20-12-16(27)3-6-19(20)21(34)11-15-1-4-18(5-2-15)32-25(36)23-22(30-14-31-23)24(35)29-8-10-33-9-7-17(28)13-33/h1-6,12,14,17H,7-11,13H2,(H,29,35)(H,30,31)(H,32,36)/t17-/m1/s1
InChIKeyLMSPJWGJWCNWRW-QGZVFWFLSA-N
XLogP3.65
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide with MolForge

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Related Compounds

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
CID 146997939
[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
CID 118424150
5-N-[2-(azetidin-1-yl)ethyl]-4-N-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-4,5-dicarboxamide
CID 160796157
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide
CID 118424155
5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide
CID 123243509
4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159408664
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118424123
tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide (CID 159396048) is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide is O=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CC[C@@H](F)C2)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is LMSPJWGJWCNWRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24ClF2N5O3/c26-20-12-16(27)3-6-19(20)21(34)11-15-1-4-18(5-2-15)32-25(36)23-22(30-14-31-23)24(35)29-8-10-33-9-7-17(28)13-33/h1-6,12,14,17H,7-11,13H2,(H,29,35)(H,30,31)(H,32,36)/t17-/m1/s1.
What are the key properties of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 515.95 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 159396048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).