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

C35H37F3N10O — CID 166466243

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

2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (PubChem CID 166466243) has the molecular formula C35H37F3N10O and a molecular weight of 670.74 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
• PubChem CID: 166466243
• Molecular Formula: C35H37F3N10O
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.31
• IUPAC Name: 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)CC)C4)nc4c(F)c(-c5c(C)c(F)cc6[nH]ncc56)c(C)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C35H37F3N10O/c1-7-45(6)35(5)16-46(17-35)33-31-32(48(44-43-31)22-9-11-47(34(49)20(4)36)21(13-22)8-10-39)23-12-18(2)27(29(38)30(23)41-33)28-19(3)25(37)14-26-24(28)15-40-42-26/h12,14-15,21-22H,4,7-9,11,13,16-17H2,1-3,5-6H3,(H,40,42)/t21-,22+/m1/s1
• InChIKey: ZSMAEXRWBZZFBL-YADHBBJMSA-N
• XLogP: 5.88
• TPSA: 122.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (CID 166466243) is 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is C=C(F)C(=O)N1CC[C@H](n2nnc3c(N4CC(C)(N(C)CC)C4)nc4c(F)c(-c5c(C)c(F)cc6[nH]ncc56)c(C)cc4c32)C[C@H]1CC#N.

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

The InChIKey is ZSMAEXRWBZZFBL-YADHBBJMSA-N. The full InChI is InChI=1S/C35H37F3N10O/c1-7-45(6)35(5)16-46(17-35)33-31-32(48(44-43-31)22-9-11-47(34(49)20(4)36)21(13-22)8-10-39)23-12-18(2)27(29(38)30(23)41-33)28-19(3)25(37)14-26-24(28)15-40-42-26/h12,14-15,21-22H,4,7-9,11,13,16-17H2,1-3,5-6H3,(H,40,42)/t21-,22+/m1/s1.

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

2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile has a molecular weight of 670.74 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[4-[3-[ethyl(methyl)amino]-3-methylazetidin-1-yl]-6-fluoro-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).