1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H32ClFN4O2 — CID 146235854

About 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235854) has the molecular formula C32H32ClFN4O2 and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146235854
• Molecular Formula: C32H32ClFN4O2
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClFN4O2/c1-4-10-21-11-6-7-12-22(21)29-27(19-39)35-32(38-16-15-37(18-20(38)3)28(40)5-2)24-17-25(33)30(36-31(24)29)23-13-8-9-14-26(23)34/h5-9,11-14,17,20,39H,2,4,10,15-16,18-19H2,1,3H3/t20-/m0/s1
• InChIKey: GFYKQSSKFAMMKA-FQEVSTJZSA-N
• XLogP: 6.42
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
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 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235854) is 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CO)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GFYKQSSKFAMMKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32ClFN4O2/c1-4-10-21-11-6-7-12-22(21)29-27(19-39)35-32(38-16-15-37(18-20(38)3)28(40)5-2)24-17-25(33)30(36-31(24)29)23-13-8-9-14-26(23)34/h5-9,11-14,17,20,39H,2,4,10,15-16,18-19H2,1,3H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 559.09 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).