(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide

C25H23F3N4O3S — CID 140836337

IUPAC(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide
SMILESCC(Sc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)(C(N)=O)[C@@H](CO)c1ccccc1
InChIInChI=1S/C25H23F3N4O3S/c1-24(22(29)34,19(15-33)17-6-3-2-4-7-17)36-23-31-20-8-5-13-30-21(20)32(23)14-16-9-11-18(12-10-16)35-25(26,27)28/h2-13,19,33H,14-15H2,1H3,(H2,29,34)/t19-,24?/m0/s1
InChIKeyLBKNMXFRCIEPKZ-XGLRFROISA-N
MW516.55 g/mol
LogP4.49
Rot. Bonds9

About (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide

(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide (PubChem CID 140836337) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound Name(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide
PubChem CID140836337
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide
SMILESCC(Sc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)(C(N)=O)[C@@H](CO)c1ccccc1
InChIInChI=1S/C25H23F3N4O3S/c1-24(22(29)34,19(15-33)17-6-3-2-4-7-17)36-23-31-20-8-5-13-30-21(20)32(23)14-16-9-11-18(12-10-16)35-25(26,27)28/h2-13,19,33H,14-15H2,1H3,(H2,29,34)/t19-,24?/m0/s1
InChIKeyLBKNMXFRCIEPKZ-XGLRFROISA-N
XLogP4.49
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide?
The IUPAC name of (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide (CID 140836337) is (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide.
What is the SMILES notation for (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide?
The canonical SMILES for (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide is CC(Sc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)(C(N)=O)[C@@H](CO)c1ccccc1.
What is the InChIKey of (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide?
The InChIKey is LBKNMXFRCIEPKZ-XGLRFROISA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-24(22(29)34,19(15-33)17-6-3-2-4-7-17)36-23-31-20-8-5-13-30-21(20)32(23)14-16-9-11-18(12-10-16)35-25(26,27)28/h2-13,19,33H,14-15H2,1H3,(H2,29,34)/t19-,24?/m0/s1.
What are the key properties of (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide?
(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide has a molecular weight of 516.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 140836337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).