2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile

C35H35ClF3N10O+ — CID 166466232

About 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile

2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (PubChem CID 166466232) has the molecular formula C35H35ClF3N10O+ and a molecular weight of 704.18 g/mol. Its IUPAC name is 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
• PubChem CID: 166466232
• Molecular Formula: C35H35ClF3N10O+
• Molecular Weight: 704.18 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCC(/C=[N+]2\N=Nc3c(N4CC(C)(N(C)CC)C4)nc4c(F)c(-c5c(C)c(F)cc6[nH]ncc56)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C35H35ClF3N10O/c1-6-46(5)35(4)16-47(17-35)33-31-32(49(45-44-31)15-20-8-10-48(34(50)19(3)37)21(11-20)7-9-40)22-12-24(36)28(29(39)30(22)42-33)27-18(2)25(38)13-26-23(27)14-41-43-26/h12-15,20-21H,3,6-8,10-11,16-17H2,1-2,4-5H3,(H,41,43)/q+1/b49-15-/t20?,21-/m1/s1
• InChIKey: GCDAEVKWSAYTCY-PVAQOBRESA-N
• XLogP: 7.28
• TPSA: 119.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.18
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (CID 166466232) is 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is C=C(F)C(=O)N1CCC(/C=[N+]2\N=Nc3c(N4CC(C)(N(C)CC)C4)nc4c(F)c(-c5c(C)c(F)cc6[nH]ncc56)c(Cl)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?

The InChIKey is GCDAEVKWSAYTCY-PVAQOBRESA-N. The full InChI is InChI=1S/C35H35ClF3N10O/c1-6-46(5)35(4)16-47(17-35)33-31-32(49(45-44-31)15-20-8-10-48(34(50)19(3)37)21(11-20)7-9-40)22-12-24(36)28(29(39)30(22)42-33)27-18(2)25(38)13-26-23(27)14-41-43-26/h12-15,20-21H,3,6-8,10-11,16-17H2,1-2,4-5H3,(H,41,43)/q+1/b49-15-/t20?,21-/m1/s1.

What are the key properties of 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?

2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile has a molecular weight of 704.18 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(Z)-[8-chloro-4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)triazolo[4,5-c]quinolin-1-ium-1-ylidene]methyl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).