(2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid

C31H30Cl3FN8O3 — CID 175158374

About (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid

(2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 175158374) has the molecular formula C31H30Cl3FN8O3 and a molecular weight of 687.99 g/mol. Its IUPAC name is (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 175158374
• Molecular Formula: C31H30Cl3FN8O3
• Molecular Weight: 687.99 g/mol
• Exact Mass: 686.15
• IUPAC Name: (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid
• SMILES: CC(C)c1ncnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)O)[C@H](C)C2)c2cc(Cl)c(-c3c(N)c(Cl)cc(Cl)c3F)nc21
• InChI: InChI=1S/C31H30Cl3FN8O3/c1-13(2)24-28(25(14(3)4)39-12-38-24)43-29-16(8-20(34)26(40-29)21-22(35)18(32)9-19(33)23(21)37)27(17(10-36)30(43)44)41-6-7-42(31(45)46)15(5)11-41/h8-9,12-15H,6-7,11,37H2,1-5H3,(H,45,46)/t15-/m1/s1
• InChIKey: RKMYVXCIHFYJQB-OAHLLOKOSA-N
• XLogP: 6.83
• TPSA: 154.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.99
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid (CID 175158374) is (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid is CC(C)c1ncnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)O)[C@H](C)C2)c2cc(Cl)c(-c3c(N)c(Cl)cc(Cl)c3F)nc21.

What is the InChIKey of (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is RKMYVXCIHFYJQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C31H30Cl3FN8O3/c1-13(2)24-28(25(14(3)4)39-12-38-24)43-29-16(8-20(34)26(40-29)21-22(35)18(32)9-19(33)23(21)37)27(17(10-36)30(43)44)41-6-7-42(31(45)46)15(5)11-41/h8-9,12-15H,6-7,11,37H2,1-5H3,(H,45,46)/t15-/m1/s1.

What are the key properties of (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid?

(2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 687.99 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175158374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).