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

C20H19ClF2N4O2 — CID 130359743

IUPAC(3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1C1CC(F)(F)C1)c1ccccc1
InChIInChI=1S/C20H19ClF2N4O2/c1-19(29,12-5-3-2-4-6-12)11-16(28)26-18-24-14-7-8-15(21)25-17(14)27(18)13-9-20(22,23)10-13/h2-8,13,29H,9-11H2,1H3,(H,24,26,28)/t19-/m1/s1
InChIKeySLKDEAMXFDPUFU-LJQANCHMSA-N
MW420.85 g/mol
LogP4.29
Rot. Bonds5

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

(3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 130359743) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID130359743
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name(3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1C1CC(F)(F)C1)c1ccccc1
InChIInChI=1S/C20H19ClF2N4O2/c1-19(29,12-5-3-2-4-6-12)11-16(28)26-18-24-14-7-8-15(21)25-17(14)27(18)13-9-20(22,23)10-13/h2-8,13,29H,9-11H2,1H3,(H,24,26,28)/t19-/m1/s1
InChIKeySLKDEAMXFDPUFU-LJQANCHMSA-N
XLogP4.29
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.29
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 (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (CID 130359743) is (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1C1CC(F)(F)C1)c1ccccc1.
What is the InChIKey of (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is SLKDEAMXFDPUFU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-19(29,12-5-3-2-4-6-12)11-16(28)26-18-24-14-7-8-15(21)25-17(14)27(18)13-9-20(22,23)10-13/h2-8,13,29H,9-11H2,1H3,(H,24,26,28)/t19-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
(3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 420.85 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-3-(3,3-difluorocyclobutyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 130359743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).