(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C33H36ClFN6O5 — CID 156780494

About (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 156780494) has the molecular formula C33H36ClFN6O5 and a molecular weight of 651.14 g/mol. Its IUPAC name is (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• PubChem CID: 156780494
• Molecular Formula: C33H36ClFN6O5
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.24
• IUPAC Name: (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)C[C@]1(C)C(=O)O
• InChI: InChI=1S/C33H36ClFN6O5/c1-32(2,3)46-31(44)40-13-12-39(19-33(40,4)30(42)43)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(28-7-5-6-14-45-28)38-29(23)22-15-20(34)8-9-24(22)35/h8-11,15-18,28H,5-7,12-14,19H2,1-4H3,(H,42,43)/t28?,33-/m1/s1
• InChIKey: IGWPJGQFVIVMEX-ZBAKNJOASA-N
• XLogP: 6.55
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 156780494) is (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)C[C@]1(C)C(=O)O.

What is the InChIKey of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The InChIKey is IGWPJGQFVIVMEX-ZBAKNJOASA-N. The full InChI is InChI=1S/C33H36ClFN6O5/c1-32(2,3)46-31(44)40-13-12-39(19-33(40,4)30(42)43)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(28-7-5-6-14-45-28)38-29(23)22-15-20(34)8-9-24(22)35/h8-11,15-18,28H,5-7,12-14,19H2,1-4H3,(H,42,43)/t28?,33-/m1/s1.

What are the key properties of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 651.14 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 156780494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).