(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid

C22H18ClFN6O2 — CID 146662030

About (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid

(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid (PubChem CID 146662030) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
• PubChem CID: 146662030
• Molecular Formula: C22H18ClFN6O2
• Molecular Weight: 452.88 g/mol
• Exact Mass: 452.12
• IUPAC Name: (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
• InChI: InChI=1S/C22H18ClFN6O2/c23-12-1-2-16(24)14(7-12)21-15(10-27-29-21)17-3-4-18-19(28-17)8-13(9-26-18)30-6-5-25-20(11-30)22(31)32/h1-4,7-10,20,25H,5-6,11H2,(H,27,29)(H,31,32)/t20-/m0/s1
• InChIKey: YVABNGTYZQBOHD-FQEVSTJZSA-N
• XLogP: 3.34
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.88
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?

The IUPAC name of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid (CID 146662030) is (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?

The canonical SMILES for (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1.

What is the InChIKey of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?

The InChIKey is YVABNGTYZQBOHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-12-1-2-16(24)14(7-12)21-15(10-27-29-21)17-3-4-18-19(28-17)8-13(9-26-18)30-6-5-25-20(11-30)22(31)32/h1-4,7-10,20,25H,5-6,11H2,(H,27,29)(H,31,32)/t20-/m0/s1.

What are the key properties of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?

(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid has a molecular weight of 452.88 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 146662030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).