(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide

C21H23ClN4O3 — CID 130359812

IUPAC(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
SMILESCOc1cc(Cl)nc2c1nc(NC(=O)C[C@](C)(O)c1ccccc1)n2C1CCC1
InChIInChI=1S/C21H23ClN4O3/c1-21(28,13-7-4-3-5-8-13)12-17(27)24-20-25-18-15(29-2)11-16(22)23-19(18)26(20)14-9-6-10-14/h3-5,7-8,11,14,28H,6,9-10,12H2,1-2H3,(H,24,25,27)/t21-/m0/s1
InChIKeySDFDQNKHZGXXIC-NRFANRHFSA-N
MW414.89 g/mol
LogP4.05
Rot. Bonds6

About (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide

(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide (PubChem CID 130359812) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
PubChem CID130359812
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
SMILESCOc1cc(Cl)nc2c1nc(NC(=O)C[C@](C)(O)c1ccccc1)n2C1CCC1
InChIInChI=1S/C21H23ClN4O3/c1-21(28,13-7-4-3-5-8-13)12-17(27)24-20-25-18-15(29-2)11-16(22)23-19(18)26(20)14-9-6-10-14/h3-5,7-8,11,14,28H,6,9-10,12H2,1-2H3,(H,24,25,27)/t21-/m0/s1
InChIKeySDFDQNKHZGXXIC-NRFANRHFSA-N
XLogP4.05
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-7-methoxy-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
CID 167288244
N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 130359620
8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 139518194
N-(1-cyclobutyl-7-methoxybenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 139487215
(3S)-N-(3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide
CID 130359634
(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 129075729
(3S)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075984
(3R)-N-(6-chloro-7-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075889
N-(3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-pyridin-2-ylbutanamide
CID 137393554
N-(3-cyclobutyl-5,7-dimethylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide
CID 170109994
(3R)-N-(6-cyano-1-cyclobutyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075879
(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
CID 130359666

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide (CID 130359812) is (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide is COc1cc(Cl)nc2c1nc(NC(=O)C[C@](C)(O)c1ccccc1)n2C1CCC1.
What is the InChIKey of (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide?
The InChIKey is SDFDQNKHZGXXIC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-21(28,13-7-4-3-5-8-13)12-17(27)24-20-25-18-15(29-2)11-16(22)23-19(18)26(20)14-9-6-10-14/h3-5,7-8,11,14,28H,6,9-10,12H2,1-2H3,(H,24,25,27)/t21-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide?
(3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide has a molecular weight of 414.89 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 130359812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).