7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile

C32H29F2N7O2S — CID 171413167

About 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile

7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile (PubChem CID 171413167) has the molecular formula C32H29F2N7O2S and a molecular weight of 613.69 g/mol. Its IUPAC name is 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile
• PubChem CID: 171413167
• Molecular Formula: C32H29F2N7O2S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.21
• IUPAC Name: 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccsc45)ncc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C32H29F2N7O2S/c1-19(33)32(42)41-12-11-40(17-22(41)15-36-2)29-24(14-35)31(43-18-21-7-5-10-39(21)3)38-28-25(29)16-37-27(26(28)34)23-8-4-6-20-9-13-44-30(20)23/h4,6,8-9,13,16,21-22H,1,5,7,10-12,15,17-18H2,3H3/t21-,22-/m0/s1
• InChIKey: OTGNUEDDEUEKAV-VXKWHMMOSA-N
• XLogP: 5.41
• TPSA: 89.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile (CID 171413167) is 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile is [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccsc45)ncc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile?

The InChIKey is OTGNUEDDEUEKAV-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H29F2N7O2S/c1-19(33)32(42)41-12-11-40(17-22(41)15-36-2)29-24(14-35)31(43-18-21-7-5-10-39(21)3)38-28-25(29)16-37-27(26(28)34)23-8-4-6-20-9-13-44-30(20)23/h4,6,8-9,13,16,21-22H,1,5,7,10-12,15,17-18H2,3H3/t21-,22-/m0/s1.

What are the key properties of 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile?

7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile has a molecular weight of 613.69 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-7-yl)-8-fluoro-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171413167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).