2-fluoro-1-[(3R)-4-[6-fluoro-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

C32H32F3N5O2 — CID 171611860

About 2-fluoro-1-[(3R)-4-[6-fluoro-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

2-fluoro-1-[(3R)-4-[6-fluoro-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 171611860) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is 2-fluoro-1-[(3R)-4-[6-fluoro-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: 2-fluoro-1-[(3R)-4-[6-fluoro-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: 171611860
• Molecular Formula: C32H32F3N5O2
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: 2-fluoro-1-[(3R)-4-[6-fluoro-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=C(F)C(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(F)c45)c(F)cc23)[C@H](C)C1
• InChI: InChI=1S/C32H32F3N5O2/c1-19-17-39(32(41)20(2)33)13-14-40(19)27-16-28(42-18-22-9-6-12-38(22)3)36-31-24(27)15-26(35)30(37-31)23-10-4-7-21-8-5-11-25(34)29(21)23/h4-5,7-8,10-11,15-16,19,22H,2,6,9,12-14,17-18H2,1,3H3/t19-,22+/m1/s1
• InChIKey: CRLONNLLGIUZCK-KNQAVFIVSA-N
• XLogP: 5.72
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	5.72
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 2-fluoro-1-[(3R)-4-[6-fluoro-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 2-fluoro-1-[(3R)-4-[6-fluoro-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 171611860) is 2-fluoro-1-[(3R)-4-[6-fluoro-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 2-fluoro-1-[(3R)-4-[6-fluoro-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 2-fluoro-1-[(3R)-4-[6-fluoro-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=C(F)C(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(F)c45)c(F)cc23)[C@H](C)C1.

What is the InChIKey of 2-fluoro-1-[(3R)-4-[6-fluoro-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 CRLONNLLGIUZCK-KNQAVFIVSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c1-19-17-39(32(41)20(2)33)13-14-40(19)27-16-28(42-18-22-9-6-12-38(22)3)36-31-24(27)15-26(35)30(37-31)23-10-4-7-21-8-5-11-25(34)29(21)23/h4-5,7-8,10-11,15-16,19,22H,2,6,9,12-14,17-18H2,1,3H3/t19-,22+/m1/s1.

What are the key properties of 2-fluoro-1-[(3R)-4-[6-fluoro-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?

2-fluoro-1-[(3R)-4-[6-fluoro-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 575.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(3R)-4-[6-fluoro-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 171611860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).