[1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone

C32H39F3N4O3 — CID 176942905

IUPAC[1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC(C)CC(C)c1nn(-c2ccc(C3CCC3)cc2O)c2c1C(CC)N(C(=O)c1cnc(C(F)(F)F)c(O)c1)CC2
InChIInChI=1S/C32H39F3N4O3/c1-5-18(3)14-19(4)29-28-23(6-2)38(31(42)22-16-27(41)30(36-17-22)32(33,34)35)13-12-25(28)39(37-29)24-11-10-21(15-26(24)40)20-8-7-9-20/h10-11,15-20,23,40-41H,5-9,12-14H2,1-4H3
InChIKeyPTHHSDOHQWZIHT-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.65
Rot. Bonds8

About [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone

[1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 176942905) has the molecular formula C32H39F3N4O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID176942905
Molecular FormulaC32H39F3N4O3
Molecular Weight584.68 g/mol
Exact Mass584.30
IUPAC Name[1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC(C)CC(C)c1nn(-c2ccc(C3CCC3)cc2O)c2c1C(CC)N(C(=O)c1cnc(C(F)(F)F)c(O)c1)CC2
InChIInChI=1S/C32H39F3N4O3/c1-5-18(3)14-19(4)29-28-23(6-2)38(31(42)22-16-27(41)30(36-17-22)32(33,34)35)13-12-25(28)39(37-29)24-11-10-21(15-26(24)40)20-8-7-9-20/h10-11,15-20,23,40-41H,5-9,12-14H2,1-4H3
InChIKeyPTHHSDOHQWZIHT-UHFFFAOYSA-N
XLogP7.65
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 176942905) is [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone is CCC(C)CC(C)c1nn(-c2ccc(C3CCC3)cc2O)c2c1C(CC)N(C(=O)c1cnc(C(F)(F)F)c(O)c1)CC2.
What is the InChIKey of [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is PTHHSDOHQWZIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O3/c1-5-18(3)14-19(4)29-28-23(6-2)38(31(42)22-16-27(41)30(36-17-22)32(33,34)35)13-12-25(28)39(37-29)24-11-10-21(15-26(24)40)20-8-7-9-20/h10-11,15-20,23,40-41H,5-9,12-14H2,1-4H3.
What are the key properties of [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone?
[1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 584.68 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyclobutyl-2-hydroxyphenyl)-4-ethyl-3-(4-methylhexan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-hydroxy-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 176942905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).