2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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

C37H42FN9O3 — CID 166466251

IUPAC2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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(-c5nn(C)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C37H42FN9O3/c1-22-20-27-34(32(38)31(22)33-26-10-6-7-11-29(26)45(4)42-33)40-37(50-23(2)28-12-8-17-44(28)3)35-36(27)47(43-41-35)25-15-18-46(24(21-25)14-16-39)30(48)13-9-19-49-5/h6-7,9-11,13,20,23-25,28H,8,12,14-15,17-19,21H2,1-5H3/b13-9+/t23-,24+,25-,28-/m0/s1
InChIKeyNQTRDANABYJAAI-BHXHEMOUSA-N
MW679.80 g/mol
LogP5.49
Rot. Bonds9

About 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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-8-methyl-7-(1-methylindazol-3-yl)-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 166466251) has the molecular formula C37H42FN9O3 and a molecular weight of 679.80 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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-8-methyl-7-(1-methylindazol-3-yl)-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 CID166466251
Molecular FormulaC37H42FN9O3
Molecular Weight679.80 g/mol
Exact Mass679.34
IUPAC Name2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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(-c5nn(C)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIInChI=1S/C37H42FN9O3/c1-22-20-27-34(32(38)31(22)33-26-10-6-7-11-29(26)45(4)42-33)40-37(50-23(2)28-12-8-17-44(28)3)35-36(27)47(43-41-35)25-15-18-46(24(21-25)14-16-39)30(48)13-9-19-49-5/h6-7,9-11,13,20,23-25,28H,8,12,14-15,17-19,21H2,1-5H3/b13-9+/t23-,24+,25-,28-/m0/s1
InChIKeyNQTRDANABYJAAI-BHXHEMOUSA-N
XLogP5.49
TPSA127.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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

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-8-methyl-7-(1-methylindazol-3-yl)-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-8-methyl-7-(1-methylindazol-3-yl)-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 166466251) is 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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-8-methyl-7-(1-methylindazol-3-yl)-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-8-methyl-7-(1-methylindazol-3-yl)-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(-c5nn(C)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N.
What is the InChIKey of 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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 NQTRDANABYJAAI-BHXHEMOUSA-N. The full InChI is InChI=1S/C37H42FN9O3/c1-22-20-27-34(32(38)31(22)33-26-10-6-7-11-29(26)45(4)42-33)40-37(50-23(2)28-12-8-17-44(28)3)35-36(27)47(43-41-35)25-15-18-46(24(21-25)14-16-39)30(48)13-9-19-49-5/h6-7,9-11,13,20,23-25,28H,8,12,14-15,17-19,21H2,1-5H3/b13-9+/t23-,24+,25-,28-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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-8-methyl-7-(1-methylindazol-3-yl)-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 679.80 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-[6-fluoro-8-methyl-7-(1-methylindazol-3-yl)-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 166466251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).