1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid

C30H23ClFN5O4 — CID 90316037

About 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid

1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 90316037) has the molecular formula C30H23ClFN5O4 and a molecular weight of 572.00 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid
• PubChem CID: 90316037
• Molecular Formula: C30H23ClFN5O4
• Molecular Weight: 572.00 g/mol
• Exact Mass: 571.14
• IUPAC Name: 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid
• SMILES: O=C(NNCl)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(F)c2)nc2ccncc12
• InChI: InChI=1S/C30H23ClFN5O4/c31-36-35-28(38)22-16-26(34-25-12-13-33-17-23(22)25)21-11-10-19(24(32)15-21)7-4-18-5-8-20(9-6-18)29(39)37-14-2-1-3-27(37)30(40)41/h5-6,8-13,15-17,27,36H,1-3,14H2,(H,35,38)(H,40,41)
• InChIKey: VYDVMXWFSQVGPS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.00
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid (CID 90316037) is 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid is O=C(NNCl)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(F)c2)nc2ccncc12.

What is the InChIKey of 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

The InChIKey is VYDVMXWFSQVGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN5O4/c31-36-35-28(38)22-16-26(34-25-12-13-33-17-23(22)25)21-11-10-19(24(32)15-21)7-4-18-5-8-20(9-6-18)29(39)37-14-2-1-3-27(37)30(40)41/h5-6,8-13,15-17,27,36H,1-3,14H2,(H,35,38)(H,40,41).

What are the key properties of 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 572.00 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[4-[(chloroamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-fluorophenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90316037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).