2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C34H34F5N7O2 — CID 160659977

About 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 160659977) has the molecular formula C34H34F5N7O2 and a molecular weight of 667.68 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 160659977
• Molecular Formula: C34H34F5N7O2
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.27
• IUPAC Name: 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C34H34F5N7O2/c1-20-17-25-30(29(36)28(20)24-8-3-4-9-26(24)34(37,38)39)41-33(48-19-23-7-6-15-44(23)2)31-32(25)46(43-42-31)22-12-16-45(21(18-22)11-14-40)27(47)10-5-13-35/h3-5,8-10,17,21-23H,6-7,11-13,15-16,18-19H2,1-2H3/b10-5+/t21-,22+,23+/m1/s1
• InChIKey: RLNTYTVFSCUYRD-AKEQBOPFSA-N
• XLogP: 6.56
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 160659977) is 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccccc1C(F)(F)F.

What is the InChIKey of 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The InChIKey is RLNTYTVFSCUYRD-AKEQBOPFSA-N. The full InChI is InChI=1S/C34H34F5N7O2/c1-20-17-25-30(29(36)28(20)24-8-3-4-9-26(24)34(37,38)39)41-33(48-19-23-7-6-15-44(23)2)31-32(25)46(43-42-31)22-12-16-45(21(18-22)11-14-40)27(47)10-5-13-35/h3-5,8-10,17,21-23H,6-7,11-13,15-16,18-19H2,1-2H3/b10-5+/t21-,22+,23+/m1/s1.

What are the key properties of 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 667.68 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 160659977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).