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

C35H39F2N7O3 — CID 166466256

IUPAC2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
SMILESCOC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C35H39F2N7O3/c1-21-19-27-32(31(37)30(21)23-9-11-24(36)12-10-23)39-35(47-22(2)28-7-5-16-42(28)3)33-34(27)44(41-40-33)26-14-17-43(25(20-26)13-15-38)29(45)8-6-18-46-4/h6,8-12,19,22,25-26,28H,5,7,13-14,16-18,20H2,1-4H3/b8-6+/t22-,25+,26-,28-/m0/s1
InChIKeyXGRLMSXYUVRMAB-TVLFMIPYSA-N
MW643.74 g/mol
LogP5.74
Rot. Bonds9

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

2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 166466256) has the molecular formula C35H39F2N7O3 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
PubChem CID166466256
Molecular FormulaC35H39F2N7O3
Molecular Weight643.74 g/mol
Exact Mass643.31
IUPAC Name2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
SMILESCOC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C35H39F2N7O3/c1-21-19-27-32(31(37)30(21)23-9-11-24(36)12-10-23)39-35(47-22(2)28-7-5-16-42(28)3)33-34(27)44(41-40-33)26-14-17-43(25(20-26)13-15-38)29(45)8-6-18-46-4/h6,8-12,19,22,25-26,28H,5,7,13-14,16-18,20H2,1-4H3/b8-6+/t22-,25+,26-,28-/m0/s1
InChIKeyXGRLMSXYUVRMAB-TVLFMIPYSA-N
XLogP5.74
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (CID 166466256) is 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is COC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)C[C@H]1CC#N.
What is the InChIKey of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?
The InChIKey is XGRLMSXYUVRMAB-TVLFMIPYSA-N. The full InChI is InChI=1S/C35H39F2N7O3/c1-21-19-27-32(31(37)30(21)23-9-11-24(36)12-10-23)39-35(47-22(2)28-7-5-16-42(28)3)33-34(27)44(41-40-33)26-14-17-43(25(20-26)13-15-38)29(45)8-6-18-46-4/h6,8-12,19,22,25-26,28H,5,7,13-14,16-18,20H2,1-4H3/b8-6+/t22-,25+,26-,28-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?
2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 643.74 g/mol, XLogP of 5.74, 9 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-fluorophenyl)-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).