2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile

C36H35F3N8O2 — CID 166466128

IUPAC2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C36H35F3N8O2/c1-19-16-26-32(30(39)29(19)31-25-9-6-5-8-24(25)27(38)18-41-31)42-35(49-21(3)28-10-7-14-45(28)4)33-34(26)47(44-43-33)23-12-15-46(36(48)20(2)37)22(17-23)11-13-40/h5-6,8-9,16,18,21-23,28H,2,7,10-12,14-15,17H2,1,3-4H3/t21-,22+,23-,28-/m0/s1
InChIKeyWQSXJTGSZYLBRB-KYALDGGBSA-N
MW668.72 g/mol
LogP6.57
Rot. Bonds7

About 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (PubChem CID 166466128) has the molecular formula C36H35F3N8O2 and a molecular weight of 668.72 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
PubChem CID166466128
Molecular FormulaC36H35F3N8O2
Molecular Weight668.72 g/mol
Exact Mass668.28
IUPAC Name2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C36H35F3N8O2/c1-19-16-26-32(30(39)29(19)31-25-9-6-5-8-24(25)27(38)18-41-31)42-35(49-21(3)28-10-7-14-45(28)4)33-34(26)47(44-43-33)23-12-15-46(36(48)20(2)37)22(17-23)11-13-40/h5-6,8-9,16,18,21-23,28H,2,7,10-12,14-15,17H2,1,3-4H3/t21-,22+,23-,28-/m0/s1
InChIKeyWQSXJTGSZYLBRB-KYALDGGBSA-N
XLogP6.57
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.72
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile (CID 166466128) is 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[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-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[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(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N.
What is the InChIKey of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
The InChIKey is WQSXJTGSZYLBRB-KYALDGGBSA-N. The full InChI is InChI=1S/C36H35F3N8O2/c1-19-16-26-32(30(39)29(19)31-25-9-6-5-8-24(25)27(38)18-41-31)42-35(49-21(3)28-10-7-14-45(28)4)33-34(26)47(44-43-33)23-12-15-46(36(48)20(2)37)22(17-23)11-13-40/h5-6,8-9,16,18,21-23,28H,2,7,10-12,14-15,17H2,1,3-4H3/t21-,22+,23-,28-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile?
2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile has a molecular weight of 668.72 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluoroisoquinolin-1-yl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).