(3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide

C20H22ClFN4O2 — CID 130361339

IUPAC(3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCC(C)(C)n1c(NC(=O)C[C@](C)(O)c2ccc(F)cc2)nc2ccc(Cl)nc21
InChIInChI=1S/C20H22ClFN4O2/c1-19(2,3)26-17-14(9-10-15(21)24-17)23-18(26)25-16(27)11-20(4,28)12-5-7-13(22)8-6-12/h5-10,28H,11H2,1-4H3,(H,23,25,27)/t20-/m0/s1
InChIKeyODDORFCXCUIVNP-FQEVSTJZSA-N
MW404.87 g/mol
LogP4.22
Rot. Bonds4

About (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide

(3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide (PubChem CID 130361339) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
PubChem CID130361339
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name(3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCC(C)(C)n1c(NC(=O)C[C@](C)(O)c2ccc(F)cc2)nc2ccc(Cl)nc21
InChIInChI=1S/C20H22ClFN4O2/c1-19(2,3)26-17-14(9-10-15(21)24-17)23-18(26)25-16(27)11-20(4,28)12-5-7-13(22)8-6-12/h5-10,28H,11H2,1-4H3,(H,23,25,27)/t20-/m0/s1
InChIKeyODDORFCXCUIVNP-FQEVSTJZSA-N
XLogP4.22
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
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-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide (CID 130361339) is (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide is CC(C)(C)n1c(NC(=O)C[C@](C)(O)c2ccc(F)cc2)nc2ccc(Cl)nc21.
What is the InChIKey of (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is ODDORFCXCUIVNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-19(2,3)26-17-14(9-10-15(21)24-17)23-18(26)25-16(27)11-20(4,28)12-5-7-13(22)8-6-12/h5-10,28H,11H2,1-4H3,(H,23,25,27)/t20-/m0/s1.
What are the key properties of (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide?
(3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 404.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 130361339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).