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

C36H39F2N9O2 — CID 166466199

IUPAC2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
SMILESCc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccc2cnn(C)c2c1
InChIInChI=1S/C36H39F2N9O2/c1-21-17-27-33(32(38)31(21)23-9-10-24-20-40-45(4)29(24)18-23)41-36(49-22(2)28-7-6-15-44(28)3)34-35(27)47(43-42-34)26-12-16-46(25(19-26)11-14-39)30(48)8-5-13-37/h5,8-10,17-18,20,22,25-26,28H,6-7,11-13,15-16,19H2,1-4H3/b8-5+/t22-,25+,26-,28-/m0/s1
InChIKeyUQWDQBZPKOQVRO-WXBOBLNNSA-N
MW667.77 g/mol
LogP5.81
Rot. Bonds8

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

2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 166466199) has the molecular formula C36H39F2N9O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
PubChem CID166466199
Molecular FormulaC36H39F2N9O2
Molecular Weight667.77 g/mol
Exact Mass667.32
IUPAC Name2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
SMILESCc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccc2cnn(C)c2c1
InChIInChI=1S/C36H39F2N9O2/c1-21-17-27-33(32(38)31(21)23-9-10-24-20-40-45(4)29(24)18-23)41-36(49-22(2)28-7-6-15-44(28)3)34-35(27)47(43-42-34)26-12-16-46(25(19-26)11-14-39)30(48)8-5-13-37/h5,8-10,17-18,20,22,25-26,28H,6-7,11-13,15-16,19H2,1-4H3/b8-5+/t22-,25+,26-,28-/m0/s1
InChIKeyUQWDQBZPKOQVRO-WXBOBLNNSA-N
XLogP5.81
TPSA117.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 166466199) is 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is Cc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccc2cnn(C)c2c1.
What is the InChIKey of 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The InChIKey is UQWDQBZPKOQVRO-WXBOBLNNSA-N. The full InChI is InChI=1S/C36H39F2N9O2/c1-21-17-27-33(32(38)31(21)23-9-10-24-20-40-45(4)29(24)18-23)41-36(49-22(2)28-7-6-15-44(28)3)34-35(27)47(43-42-34)26-12-16-46(25(19-26)11-14-39)30(48)8-5-13-37/h5,8-10,17-18,20,22,25-26,28H,6-7,11-13,15-16,19H2,1-4H3/b8-5+/t22-,25+,26-,28-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 667.77 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-[(E)-4-fluorobut-2-enoyl]-4-[6-fluoro-8-methyl-7-(1-methylindazol-6-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).