(3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide

C21H21F3N4O — CID 90448065

IUPAC(3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)Nc1nc2ccc(C(F)(F)F)nc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C21H21F3N4O/c1-13(14-6-3-2-4-7-14)12-18(29)27-20-25-16-10-11-17(21(22,23)24)26-19(16)28(20)15-8-5-9-15/h2-4,6-7,10-11,13,15H,5,8-9,12H2,1H3,(H,25,27,29)/t13-/m0/s1
InChIKeyBYBRZIHULWPNET-ZDUSSCGKSA-N
MW402.42 g/mol
LogP5.31
Rot. Bonds5

About (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide

(3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide (PubChem CID 90448065) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide
PubChem CID90448065
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name(3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)Nc1nc2ccc(C(F)(F)F)nc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C21H21F3N4O/c1-13(14-6-3-2-4-7-14)12-18(29)27-20-25-16-10-11-17(21(22,23)24)26-19(16)28(20)15-8-5-9-15/h2-4,6-7,10-11,13,15H,5,8-9,12H2,1H3,(H,25,27,29)/t13-/m0/s1
InChIKeyBYBRZIHULWPNET-ZDUSSCGKSA-N
XLogP5.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide (CID 90448065) is (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide is C[C@@H](CC(=O)Nc1nc2ccc(C(F)(F)F)nc2n1C1CCC1)c1ccccc1.
What is the InChIKey of (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide?
The InChIKey is BYBRZIHULWPNET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-13(14-6-3-2-4-7-14)12-18(29)27-20-25-16-10-11-17(21(22,23)24)26-19(16)28(20)15-8-5-9-15/h2-4,6-7,10-11,13,15H,5,8-9,12H2,1H3,(H,25,27,29)/t13-/m0/s1.
What are the key properties of (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide?
(3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide has a molecular weight of 402.42 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 90448065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).