5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid

C29H34FN3O3 — CID 90301548

IUPAC5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid
SMILESCOc1ccc(CN2CCN(c3nc(C(C)C)c(-c4ccc(F)cc4)c(C)c3C(=O)O)C[C@H]2C)cc1
InChIInChI=1S/C29H34FN3O3/c1-18(2)27-25(22-8-10-23(30)11-9-22)20(4)26(29(34)35)28(31-27)33-15-14-32(19(3)16-33)17-21-6-12-24(36-5)13-7-21/h6-13,18-19H,14-17H2,1-5H3,(H,34,35)/t19-/m1/s1
InChIKeyNHPOOQJIWBSMRE-LJQANCHMSA-N
MW491.61 g/mol
LogP5.74
Rot. Bonds7

About 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid

5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 90301548) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid
PubChem CID90301548
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid
SMILESCOc1ccc(CN2CCN(c3nc(C(C)C)c(-c4ccc(F)cc4)c(C)c3C(=O)O)C[C@H]2C)cc1
InChIInChI=1S/C29H34FN3O3/c1-18(2)27-25(22-8-10-23(30)11-9-22)20(4)26(29(34)35)28(31-27)33-15-14-32(19(3)16-33)17-21-6-12-24(36-5)13-7-21/h6-13,18-19H,14-17H2,1-5H3,(H,34,35)/t19-/m1/s1
InChIKeyNHPOOQJIWBSMRE-LJQANCHMSA-N
XLogP5.74
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic 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 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid (CID 90301548) is 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid is COc1ccc(CN2CCN(c3nc(C(C)C)c(-c4ccc(F)cc4)c(C)c3C(=O)O)C[C@H]2C)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is NHPOOQJIWBSMRE-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-18(2)27-25(22-8-10-23(30)11-9-22)20(4)26(29(34)35)28(31-27)33-15-14-32(19(3)16-33)17-21-6-12-24(36-5)13-7-21/h6-13,18-19H,14-17H2,1-5H3,(H,34,35)/t19-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid?
5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(3R)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-1-yl]-4-methyl-6-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 90301548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).