1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H34FN5O2 — CID 165124016

About 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 165124016) has the molecular formula C32H34FN5O2 and a molecular weight of 539.66 g/mol. Its IUPAC name is 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165124016
• Molecular Formula: C32H34FN5O2
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(F)c45)ccc23)[C@H](C)C1
• InChI: InChI=1S/C32H34FN5O2/c1-4-30(39)37-16-17-38(21(2)19-37)28-18-29(40-20-23-10-7-15-36(23)3)35-32-25(28)13-14-27(34-32)24-11-5-8-22-9-6-12-26(33)31(22)24/h4-6,8-9,11-14,18,21,23H,1,7,10,15-17,19-20H2,2-3H3/t21-,23+/m1/s1
• InChIKey: PMHQDVJWIISHEA-GGAORHGYSA-N
• XLogP: 5.29
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 165124016) is 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(F)c45)ccc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is PMHQDVJWIISHEA-GGAORHGYSA-N. The full InChI is InChI=1S/C32H34FN5O2/c1-4-30(39)37-16-17-38(21(2)19-37)28-18-29(40-20-23-10-7-15-36(23)3)35-32-25(28)13-14-27(34-32)24-11-5-8-22-9-6-12-26(33)31(22)24/h4-6,8-9,11-14,18,21,23H,1,7,10,15-17,19-20H2,2-3H3/t21-,23+/m1/s1.

What are the key properties of 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 539.66 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165124016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).