5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C25H26ClFN6O2 — CID 11576896

About 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11576896) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 11576896
• Molecular Formula: C25H26ClFN6O2
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.18
• IUPAC Name: 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C25H26ClFN6O2/c1-16-15-32(23-20(26)12-18(14-28-23)24(34)35)10-11-33(16)22-13-21(17-4-6-19(27)7-5-17)29-25(30-22)31-8-2-3-9-31/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,34,35)/t16-/m1/s1
• InChIKey: YNERXZLUNPCRIA-MRXNPFEDSA-N
• XLogP: 4.34
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 11576896) is 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1.

What is the InChIKey of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is YNERXZLUNPCRIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-16-15-32(23-20(26)12-18(14-28-23)24(34)35)10-11-33(16)22-13-21(17-4-6-19(27)7-5-17)29-25(30-22)31-8-2-3-9-31/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,34,35)/t16-/m1/s1.

What are the key properties of 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?

5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 496.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3R)-4-[6-(4-fluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11576896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).