6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

C35H36ClFN6O2 — CID 167139357

About 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 167139357) has the molecular formula C35H36ClFN6O2 and a molecular weight of 627.16 g/mol. Its IUPAC name is 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 167139357
• Molecular Formula: C35H36ClFN6O2
• Molecular Weight: 627.16 g/mol
• Exact Mass: 626.26
• IUPAC Name: 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-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)nc3cc(-c4cccc5c4CC(C)C5)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H36ClFN6O2/c1-21-14-23-6-4-8-26(27(23)15-21)28-17-32-29(16-31(28)36)33(30(18-39)34(40-32)45-20-25-7-5-11-41(25)3)42-12-13-43(35(44)22(2)37)24(19-42)9-10-38/h4,6,8,16-17,21,24-25H,2,5,7,9,11-15,19-20H2,1,3H3/t21?,24-,25-/m0/s1
• InChIKey: KUHSVGHHUMKRPB-MHKYCTGGSA-N
• XLogP: 6.05
• 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	627.16
LogP ≤ 5	6.05
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 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (CID 167139357) is 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-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)nc3cc(-c4cccc5c4CC(C)C5)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is KUHSVGHHUMKRPB-MHKYCTGGSA-N. The full InChI is InChI=1S/C35H36ClFN6O2/c1-21-14-23-6-4-8-26(27(23)15-21)28-17-32-29(16-31(28)36)33(30(18-39)34(40-32)45-20-25-7-5-11-41(25)3)42-12-13-43(35(44)22(2)37)24(19-42)9-10-38/h4,6,8,16-17,21,24-25H,2,5,7,9,11-15,19-20H2,1,3H3/t21?,24-,25-/m0/s1.

What are the key properties of 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 627.16 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(2-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 167139357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).