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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile

C38H40F2N8O3 — CID 166466123

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-[(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(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C38H40F2N8O3/c1-22-19-28-35(33(40)32(22)34-27-10-6-5-9-26(27)29(39)21-42-34)43-38(51-23(2)30-11-7-16-46(30)3)36-37(28)48(45-44-36)25-14-17-47(24(20-25)13-15-41)31(49)12-8-18-50-4/h5-6,8-10,12,19,21,23-25,30H,7,11,13-14,16-18,20H2,1-4H3/b12-8+/t23-,24+,25-,30-/m0/s1
InChIKeyQYQCLNIADGTZBL-UCTAJKHQSA-N
MW694.79 g/mol
LogP6.29
Rot. Bonds9

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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 166466123) has the molecular formula C38H40F2N8O3 and a molecular weight of 694.79 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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile
PubChem CID166466123
Molecular FormulaC38H40F2N8O3
Molecular Weight694.79 g/mol
Exact Mass694.32
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-[(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(-c5ncc(F)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C38H40F2N8O3/c1-22-19-28-35(33(40)32(22)34-27-10-6-5-9-26(27)29(39)21-42-34)43-38(51-23(2)30-11-7-16-46(30)3)36-37(28)48(45-44-36)25-14-17-47(24(20-25)13-15-41)31(49)12-8-18-50-4/h5-6,8-10,12,19,21,23-25,30H,7,11,13-14,16-18,20H2,1-4H3/b12-8+/t23-,24+,25-,30-/m0/s1
InChIKeyQYQCLNIADGTZBL-UCTAJKHQSA-N
XLogP6.29
TPSA122.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile with MolForge

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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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile (CID 166466123) 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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-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-[(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(-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile?
The InChIKey is QYQCLNIADGTZBL-UCTAJKHQSA-N. The full InChI is InChI=1S/C38H40F2N8O3/c1-22-19-28-35(33(40)32(22)34-27-10-6-5-9-26(27)29(39)21-42-34)43-38(51-23(2)30-11-7-16-46(30)3)36-37(28)48(45-44-36)25-14-17-47(24(20-25)13-15-41)31(49)12-8-18-50-4/h5-6,8-10,12,19,21,23-25,30H,7,11,13-14,16-18,20H2,1-4H3/b12-8+/t23-,24+,25-,30-/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-[(E)-4-methoxybut-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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 694.79 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).