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

C21H22ClFN4O2 — CID 130361604

IUPAC(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(Cl)nc32)CCC1
InChIInChI=1S/C21H22ClFN4O2/c1-20(10-3-11-20)27-18-15(8-9-16(22)25-18)24-19(27)26-17(28)12-21(2,29)13-4-6-14(23)7-5-13/h4-9,29H,3,10-12H2,1-2H3,(H,24,26,28)/t21-/m0/s1
InChIKeyHAIHQDUCDVEMEA-NRFANRHFSA-N
MW416.88 g/mol
LogP4.36
Rot. Bonds5

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

(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (PubChem CID 130361604) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
PubChem CID130361604
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(Cl)nc32)CCC1
InChIInChI=1S/C21H22ClFN4O2/c1-20(10-3-11-20)27-18-15(8-9-16(22)25-18)24-19(27)26-17(28)12-21(2,29)13-4-6-14(23)7-5-13/h4-9,29H,3,10-12H2,1-2H3,(H,24,26,28)/t21-/m0/s1
InChIKeyHAIHQDUCDVEMEA-NRFANRHFSA-N
XLogP4.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.36
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-(4-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (CID 130361604) is (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is CC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(Cl)nc32)CCC1.
What is the InChIKey of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is HAIHQDUCDVEMEA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-20(10-3-11-20)27-18-15(8-9-16(22)25-18)24-19(27)26-17(28)12-21(2,29)13-4-6-14(23)7-5-13/h4-9,29H,3,10-12H2,1-2H3,(H,24,26,28)/t21-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
(3S)-N-[5-chloro-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 416.88 g/mol, XLogP of 4.36, 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-(4-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 130361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).