1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H33F2N5O2 — CID 171611858

About 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171611858) has the molecular formula C32H33F2N5O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171611858
• Molecular Formula: C32H33F2N5O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.28
• IUPAC Name: 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: [2H]C([2H])([2H])N1CCC[C@H]1COc1cc(N2CCN(C(=O)C=C)C[C@H]2C)c2cc(F)c(-c3cccc4cccc(F)c34)nc2n1
• InChI: InChI=1S/C32H33F2N5O2/c1-4-29(40)38-14-15-39(20(2)18-38)27-17-28(41-19-22-10-7-13-37(22)3)35-32-24(27)16-26(34)31(36-32)23-11-5-8-21-9-6-12-25(33)30(21)23/h4-6,8-9,11-12,16-17,20,22H,1,7,10,13-15,18-19H2,2-3H3/t20-,22+/m1/s1/i3D3
• InChIKey: GZICATKZNPEPSJ-FLHNJSQBSA-N
• XLogP: 5.42
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.42
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-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171611858) is 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-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-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is [2H]C([2H])([2H])N1CCC[C@H]1COc1cc(N2CCN(C(=O)C=C)C[C@H]2C)c2cc(F)c(-c3cccc4cccc(F)c34)nc2n1.

What is the InChIKey of 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GZICATKZNPEPSJ-FLHNJSQBSA-N. The full InChI is InChI=1S/C32H33F2N5O2/c1-4-29(40)38-14-15-39(20(2)18-38)27-17-28(41-19-22-10-7-13-37(22)3)35-32-24(27)16-26(34)31(36-32)23-11-5-8-21-9-6-12-25(33)30(21)23/h4-6,8-9,11-12,16-17,20,22H,1,7,10,13-15,18-19H2,2-3H3/t20-,22+/m1/s1/i3D3.

What are the key properties of 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 560.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171611858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).