7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

C35H34F2N6O2 — CID 167139122

About 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 167139122) has the molecular formula C35H34F2N6O2 and a molecular weight of 608.69 g/mol. Its IUPAC name is 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 167139122
• Molecular Formula: C35H34F2N6O2
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.27
• IUPAC Name: 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4C4CC4C5)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H34F2N6O2/c1-20(36)35(44)43-14-13-42(18-23(43)10-11-38)33-27-9-8-26(25-7-3-5-21-15-22-16-28(22)30(21)25)31(37)32(27)40-34(29(33)17-39)45-19-24-6-4-12-41(24)2/h3,5,7-9,22-24,28H,1,4,6,10,12-16,18-19H2,2H3/t22?,23-,24-,28?/m0/s1
• InChIKey: DBNVIJCKRGAVJM-BAWWGMJKSA-N
• XLogP: 5.46
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (CID 167139122) is 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is C=C(F)C(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4C4CC4C5)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is DBNVIJCKRGAVJM-BAWWGMJKSA-N. The full InChI is InChI=1S/C35H34F2N6O2/c1-20(36)35(44)43-14-13-42(18-23(43)10-11-38)33-27-9-8-26(25-7-3-5-21-15-22-16-28(22)30(21)25)31(37)32(27)40-34(29(33)17-39)45-19-24-6-4-12-41(24)2/h3,5,7-9,22-24,28H,1,4,6,10,12-16,18-19H2,2H3/t22?,23-,24-,28?/m0/s1.

What are the key properties of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 608.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 167139122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).