(4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide

C25H31ClN4O — CID 54766771

IUPAC(4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide
SMILESCC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN4O/c1-18(2)15-25(24(31)28-14-11-19-9-12-27-13-10-19)23(21-5-7-22(26)8-6-21)30(17-29-25)16-20-3-4-20/h5-10,12-13,17-18,20,23H,3-4,11,14-16H2,1-2H3,(H,28,31)/t23-,25+/m0/s1
InChIKeyFLEPRYJBTOPZTM-UKILVPOCSA-N
MW439.00 g/mol
LogP4.67
Rot. Bonds9

About (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide

(4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide (PubChem CID 54766771) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide
PubChem CID54766771
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC Name(4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide
SMILESCC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN4O/c1-18(2)15-25(24(31)28-14-11-19-9-12-27-13-10-19)23(21-5-7-22(26)8-6-21)30(17-29-25)16-20-3-4-20/h5-10,12-13,17-18,20,23H,3-4,11,14-16H2,1-2H3,(H,28,31)/t23-,25+/m0/s1
InChIKeyFLEPRYJBTOPZTM-UKILVPOCSA-N
XLogP4.67
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide?
The IUPAC name of (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide (CID 54766771) is (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide?
The canonical SMILES for (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide is CC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide?
The InChIKey is FLEPRYJBTOPZTM-UKILVPOCSA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-18(2)15-25(24(31)28-14-11-19-9-12-27-13-10-19)23(21-5-7-22(26)8-6-21)30(17-29-25)16-20-3-4-20/h5-10,12-13,17-18,20,23H,3-4,11,14-16H2,1-2H3,(H,28,31)/t23-,25+/m0/s1.
What are the key properties of (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide?
(4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-chlorophenyl)-3-(cyclopropylmethyl)-5-(2-methylpropyl)-N-(2-pyridin-4-ylethyl)-4H-imidazole-5-carboxamide is sourced from PubChem (CID 54766771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).