2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile

C36H40FN9O2 — CID 166466087

IUPAC2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile
SMILESC=CC(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6c5c(CC#N)nn6C)c(C)cc4c32)C[C@H]1C
InChIInChI=1S/C36H40FN9O2/c1-7-29(47)45-17-14-23(19-21(45)3)46-35-25-18-20(2)30(24-10-8-11-28-31(24)26(13-15-38)41-44(28)6)32(37)33(25)39-36(34(35)40-42-46)48-22(4)27-12-9-16-43(27)5/h7-8,10-11,18,21-23,27H,1,9,12-14,16-17,19H2,2-6H3/t21-,22+,23+,27+/m1/s1
InChIKeyFTUKLJCENNCKMD-GGLGADRISA-N
MW649.78 g/mol
LogP5.65
Rot. Bonds7

About 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile

2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile (PubChem CID 166466087) has the molecular formula C36H40FN9O2 and a molecular weight of 649.78 g/mol. Its IUPAC name is 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile
PubChem CID166466087
Molecular FormulaC36H40FN9O2
Molecular Weight649.78 g/mol
Exact Mass649.33
IUPAC Name2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile
SMILESC=CC(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6c5c(CC#N)nn6C)c(C)cc4c32)C[C@H]1C
InChIInChI=1S/C36H40FN9O2/c1-7-29(47)45-17-14-23(19-21(45)3)46-35-25-18-20(2)30(24-10-8-11-28-31(24)26(13-15-38)41-44(28)6)32(37)33(25)39-36(34(35)40-42-46)48-22(4)27-12-9-16-43(27)5/h7-8,10-11,18,21-23,27H,1,9,12-14,16-17,19H2,2-6H3/t21-,22+,23+,27+/m1/s1
InChIKeyFTUKLJCENNCKMD-GGLGADRISA-N
XLogP5.65
TPSA117.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 55.65
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-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile?
The IUPAC name of 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile (CID 166466087) is 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6c5c(CC#N)nn6C)c(C)cc4c32)C[C@H]1C.
What is the InChIKey of 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile?
The InChIKey is FTUKLJCENNCKMD-GGLGADRISA-N. The full InChI is InChI=1S/C36H40FN9O2/c1-7-29(47)45-17-14-23(19-21(45)3)46-35-25-18-20(2)30(24-10-8-11-28-31(24)26(13-15-38)41-44(28)6)32(37)33(25)39-36(34(35)40-42-46)48-22(4)27-12-9-16-43(27)5/h7-8,10-11,18,21-23,27H,1,9,12-14,16-17,19H2,2-6H3/t21-,22+,23+,27+/m1/s1.
What are the key properties of 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile?
2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile has a molecular weight of 649.78 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-fluoro-8-methyl-1-[(2R,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]triazolo[4,5-c]quinolin-7-yl]-1-methylindazol-3-yl]acetonitrile is sourced from PubChem (CID 166466087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).