3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide

C29H33ClFN5O2 — CID 146235515

About 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide

3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide (PubChem CID 146235515) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide
• PubChem CID: 146235515
• Molecular Formula: C29H33ClFN5O2
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.23
• IUPAC Name: 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(C)c(C(=O)N(C(C)C)C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H33ClFN5O2/c1-7-24(37)34-12-14-35(15-13-34)28-21-16-22(30)26(20-10-8-9-11-23(20)31)33-27(21)25(19(6)32-28)29(38)36(17(2)3)18(4)5/h7-11,16-18H,1,12-15H2,2-6H3
• InChIKey: LAFZDUFZFDWFJG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

The IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide (CID 146235515) is 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide is C=CC(=O)N1CCN(c2nc(C)c(C(=O)N(C(C)C)C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

The InChIKey is LAFZDUFZFDWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-7-24(37)34-12-14-35(15-13-34)28-21-16-22(30)26(20-10-8-9-11-23(20)31)33-27(21)25(19(6)32-28)29(38)36(17(2)3)18(4)5/h7-11,16-18H,1,12-15H2,2-6H3.

What are the key properties of 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide?

3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-fluorophenyl)-7-methyl-N,N-di(propan-2-yl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 146235515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).