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

C22H18ClFN4O2 — CID 130359652

IUPAC(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18ClFN4O2/c1-22(30,14-5-3-2-4-6-14)13-19(29)27-21-25-17-11-12-18(23)26-20(17)28(21)16-9-7-15(24)8-10-16/h2-12,30H,13H2,1H3,(H,25,27,29)/t22-/m0/s1
InChIKeyOONPADOWOUZJBD-QFIPXVFZSA-N
MW424.86 g/mol
LogP4.45
Rot. Bonds5

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

(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 130359652) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID130359652
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18ClFN4O2/c1-22(30,14-5-3-2-4-6-14)13-19(29)27-21-25-17-11-12-18(23)26-20(17)28(21)16-9-7-15(24)8-10-16/h2-12,30H,13H2,1H3,(H,25,27,29)/t22-/m0/s1
InChIKeyOONPADOWOUZJBD-QFIPXVFZSA-N
XLogP4.45
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.45
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-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (CID 130359652) is (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is OONPADOWOUZJBD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-22(30,14-5-3-2-4-6-14)13-19(29)27-21-25-17-11-12-18(23)26-20(17)28(21)16-9-7-15(24)8-10-16/h2-12,30H,13H2,1H3,(H,25,27,29)/t22-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 424.86 g/mol, XLogP of 4.45, 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-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 130359652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).