2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C34H33ClF4N8O — CID 159766851

About 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 159766851) has the molecular formula C34H33ClF4N8O and a molecular weight of 681.14 g/mol. Its IUPAC name is 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 159766851
• Molecular Formula: C34H33ClF4N8O
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.24
• IUPAC Name: 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: CC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc(Cl)c5C)c(C(F)(F)F)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C34H33ClF4N8O/c1-6-8-26(48)46-14-12-21(15-20(46)11-13-40)47-31-23-16-24(34(37,38)39)27(22-9-7-10-25(35)19(22)2)28(36)29(23)41-32(30(31)42-43-47)45-17-33(3,18-45)44(4)5/h7,9-10,16,20-21H,11-12,14-15,17-18H2,1-5H3/t20-,21+/m1/s1
• InChIKey: NFPONKMTCPVDAM-RTWAWAEBSA-N
• XLogP: 6.38
• TPSA: 94.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 159766851) is 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is CC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)C)C4)nc4c(F)c(-c5cccc(Cl)c5C)c(C(F)(F)F)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The InChIKey is NFPONKMTCPVDAM-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H33ClF4N8O/c1-6-8-26(48)46-14-12-21(15-20(46)11-13-40)47-31-23-16-24(34(37,38)39)27(22-9-7-10-25(35)19(22)2)28(36)29(23)41-32(30(31)42-43-47)45-17-33(3,18-45)44(4)5/h7,9-10,16,20-21H,11-12,14-15,17-18H2,1-5H3/t20-,21+/m1/s1.

What are the key properties of 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 681.14 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-but-2-ynoyl-4-[7-(3-chloro-2-methylphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 159766851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).