2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C34H33ClF4N6O2 — CID 156892332

About 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 156892332) has the molecular formula C34H33ClF4N6O2 and a molecular weight of 669.12 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 156892332
• Molecular Formula: C34H33ClF4N6O2
• Molecular Weight: 669.12 g/mol
• Exact Mass: 668.23
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@H](n2ncc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc(C)c5C(F)(F)F)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C34H33ClF4N6O2/c1-4-27(46)44-14-11-21(15-20(44)10-12-40)45-32-24-16-26(35)28(23-9-5-7-19(2)29(23)34(37,38)39)30(36)31(24)42-33(25(32)17-41-45)47-18-22-8-6-13-43(22)3/h4-5,7,9,16-17,20-22H,1,6,8,10-11,13-15,18H2,2-3H3/t20-,21+,22+/m1/s1
• InChIKey: AXQHZYBPKVQCEZ-FSSWDIPSSA-N
• XLogP: 7.48
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.12
LogP ≤ 5	7.48
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 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 156892332) is 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2ncc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc(C)c5C(F)(F)F)c(Cl)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The InChIKey is AXQHZYBPKVQCEZ-FSSWDIPSSA-N. The full InChI is InChI=1S/C34H33ClF4N6O2/c1-4-27(46)44-14-11-21(15-20(44)10-12-40)45-32-24-16-26(35)28(23-9-5-7-19(2)29(23)34(37,38)39)30(36)31(24)42-33(25(32)17-41-45)47-18-22-8-6-13-43(22)3/h4-5,7,9,16-17,20-22H,1,6,8,10-11,13-15,18H2,2-3H3/t20-,21+,22+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 669.12 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 156892332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).