(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid

C31H35FN4O4 — CID 69264956

IUPAC(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C31H35FN4O4/c1-3-20(2)30-27(14-13-25(37)18-26(38)19-29(39)40)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-12,15-17,20,25-26,37-38H,3,13-14,18-19H2,1-2H3,(H,33,34)(H,39,40)/t20?,25-,26-/m1/s1
InChIKeyWIKJLPYLNBQWDI-TWAOCZIPSA-N
MW546.64 g/mol
LogP5.85
Rot. Bonds13

About (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 69264956) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
PubChem CID69264956
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Name(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C31H35FN4O4/c1-3-20(2)30-27(14-13-25(37)18-26(38)19-29(39)40)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-12,15-17,20,25-26,37-38H,3,13-14,18-19H2,1-2H3,(H,33,34)(H,39,40)/t20?,25-,26-/m1/s1
InChIKeyWIKJLPYLNBQWDI-TWAOCZIPSA-N
XLogP5.85
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid 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 (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid (CID 69264956) is (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid is CCC(C)c1nn(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is WIKJLPYLNBQWDI-TWAOCZIPSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-3-20(2)30-27(14-13-25(37)18-26(38)19-29(39)40)31(21-9-11-22(32)12-10-21)36(35-30)24-15-16-33-28(17-24)34-23-7-5-4-6-8-23/h4-12,15-17,20,25-26,37-38H,3,13-14,18-19H2,1-2H3,(H,33,34)(H,39,40)/t20?,25-,26-/m1/s1.
What are the key properties of (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 546.64 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[1-(2-anilino-4-pyridinyl)-3-butan-2-yl-5-(4-fluorophenyl)pyrazol-4-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 69264956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).