(3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide

C26H25F3N4O3 — CID 140836352

IUPAC(3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
SMILESNC(=O)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)36-20-10-8-18(9-11-20)15-33-23(32-22-7-4-12-31-25(22)33)14-21(24(30)35)19(16-34)13-17-5-2-1-3-6-17/h1-12,19,21,34H,13-16H2,(H2,30,35)/t19-,21?/m1/s1
InChIKeyDYZYJMIVZMVRSB-YMBRHYMPSA-N
MW498.51 g/mol
LogP3.87
Rot. Bonds10

About (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide

(3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide (PubChem CID 140836352) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
PubChem CID140836352
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
SMILESNC(=O)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)36-20-10-8-18(9-11-20)15-33-23(32-22-7-4-12-31-25(22)33)14-21(24(30)35)19(16-34)13-17-5-2-1-3-6-17/h1-12,19,21,34H,13-16H2,(H2,30,35)/t19-,21?/m1/s1
InChIKeyDYZYJMIVZMVRSB-YMBRHYMPSA-N
XLogP3.87
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
The IUPAC name of (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide (CID 140836352) is (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide.
What is the SMILES notation for (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
The canonical SMILES for (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide is NC(=O)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)[C@@H](CO)Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
The InChIKey is DYZYJMIVZMVRSB-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)36-20-10-8-18(9-11-20)15-33-23(32-22-7-4-12-31-25(22)33)14-21(24(30)35)19(16-34)13-17-5-2-1-3-6-17/h1-12,19,21,34H,13-16H2,(H2,30,35)/t19-,21?/m1/s1.
What are the key properties of (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
(3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide has a molecular weight of 498.51 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-hydroxy-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide is sourced from PubChem (CID 140836352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).