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

C18H16ClF3N4O2 — CID 130361431

IUPAC(3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C18H16ClF3N4O2/c1-17(28,11-5-3-2-4-6-11)9-14(27)25-16-23-12-7-8-13(19)24-15(12)26(16)10-18(20,21)22/h2-8,28H,9-10H2,1H3,(H,23,25,27)/t17-/m0/s1
InChIKeyLEQNNGMMMXJYFN-KRWDZBQOSA-N
MW412.80 g/mol
LogP3.88
Rot. Bonds5

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

(3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 130361431) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID130361431
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC Name(3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C18H16ClF3N4O2/c1-17(28,11-5-3-2-4-6-11)9-14(27)25-16-23-12-7-8-13(19)24-15(12)26(16)10-18(20,21)22/h2-8,28H,9-10H2,1H3,(H,23,25,27)/t17-/m0/s1
InChIKeyLEQNNGMMMXJYFN-KRWDZBQOSA-N
XLogP3.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.88
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-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide (CID 130361431) is (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2ccc(Cl)nc2n1CC(F)(F)F)c1ccccc1.
What is the InChIKey of (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is LEQNNGMMMXJYFN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-17(28,11-5-3-2-4-6-11)9-14(27)25-16-23-12-7-8-13(19)24-15(12)26(16)10-18(20,21)22/h2-8,28H,9-10H2,1H3,(H,23,25,27)/t17-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 412.80 g/mol, XLogP of 3.88, 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-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 130361431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).