(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide

C21H23ClN4O2 — CID 130359666

IUPAC(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3ccccc3)nc3ccc(Cl)nc32)CCC1
InChIInChI=1S/C21H23ClN4O2/c1-20(11-6-12-20)26-18-15(9-10-16(22)24-18)23-19(26)25-17(27)13-21(2,28)14-7-4-3-5-8-14/h3-5,7-10,28H,6,11-13H2,1-2H3,(H,23,25,27)/t21-/m0/s1
InChIKeyXCDBOOYFQJVYCO-NRFANRHFSA-N
MW398.89 g/mol
LogP4.22
Rot. Bonds5

About (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide

(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 130359666) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID130359666
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3ccccc3)nc3ccc(Cl)nc32)CCC1
InChIInChI=1S/C21H23ClN4O2/c1-20(11-6-12-20)26-18-15(9-10-16(22)24-18)23-19(26)25-17(27)13-21(2,28)14-7-4-3-5-8-14/h3-5,7-10,28H,6,11-13H2,1-2H3,(H,23,25,27)/t21-/m0/s1
InChIKeyXCDBOOYFQJVYCO-NRFANRHFSA-N
XLogP4.22
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (CID 130359666) is (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is CC1(n2c(NC(=O)C[C@](C)(O)c3ccccc3)nc3ccc(Cl)nc32)CCC1.
What is the InChIKey of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is XCDBOOYFQJVYCO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-20(11-6-12-20)26-18-15(9-10-16(22)24-18)23-19(26)25-17(27)13-21(2,28)14-7-4-3-5-8-14/h3-5,7-10,28H,6,11-13H2,1-2H3,(H,23,25,27)/t21-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 398.89 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 130359666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).