2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide

C30H32ClN3O4S — CID 146550421

IUPAC2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(Cc2ccc(Cl)cc2C2CC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C30H32ClN3O4S/c1-3-28-26(15-21-7-10-23(31)17-25(21)19-5-6-19)32-29-16-22(13-14-34(28)29)30(36)33-27(18-35)20-8-11-24(12-9-20)39(37,38)4-2/h7-14,16-17,19,27,35H,3-6,15,18H2,1-2H3,(H,33,36)/t27-/m0/s1
InChIKeyZOOIJYXYAISQRH-MHZLTWQESA-N
MW566.12 g/mol
LogP5.28
Rot. Bonds10

About 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide

2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 146550421) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID146550421
Molecular FormulaC30H32ClN3O4S
Molecular Weight566.12 g/mol
Exact Mass565.18
IUPAC Name2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(Cc2ccc(Cl)cc2C2CC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C30H32ClN3O4S/c1-3-28-26(15-21-7-10-23(31)17-25(21)19-5-6-19)32-29-16-22(13-14-34(28)29)30(36)33-27(18-35)20-8-11-24(12-9-20)39(37,38)4-2/h7-14,16-17,19,27,35H,3-6,15,18H2,1-2H3,(H,33,36)/t27-/m0/s1
InChIKeyZOOIJYXYAISQRH-MHZLTWQESA-N
XLogP5.28
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 146550302
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxamide
CID 146208740
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 146298006
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-2,2-dideuterio-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 142543379
2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146256879
2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146403474
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
CID 137403513

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide (CID 146550421) is 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide is CCc1c(Cc2ccc(Cl)cc2C2CC2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12.
What is the InChIKey of 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is ZOOIJYXYAISQRH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32ClN3O4S/c1-3-28-26(15-21-7-10-23(31)17-25(21)19-5-6-19)32-29-16-22(13-14-34(28)29)30(36)33-27(18-35)20-8-11-24(12-9-20)39(37,38)4-2/h7-14,16-17,19,27,35H,3-6,15,18H2,1-2H3,(H,33,36)/t27-/m0/s1.
What are the key properties of 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide?
2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 566.12 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-cyclopropylphenyl)methyl]-3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 146550421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).