6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile

C34H36FN7O2 — CID 175963174

IUPAC6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(C[C@@H]3CCCN3C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(C=C)cc23)C[C@H]1C
InChIInChI=1S/C34H36FN7O2/c1-6-22-15-24-32(40-13-14-41(21(4)18-40)28(43)7-2)25(16-36)34(44)42(19-23-9-8-12-39(23)5)33(24)31(35)30(22)29-20(3)10-11-27-26(29)17-37-38-27/h6-7,10-11,15,17,21,23H,1-2,8-9,12-14,18-19H2,3-5H3,(H,37,38)/t21-,23+/m1/s1
InChIKeyIIHXEQWDRZUXOH-GGAORHGYSA-N
MW593.71 g/mol
LogP4.82
Rot. Bonds6

About 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile

6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile (PubChem CID 175963174) has the molecular formula C34H36FN7O2 and a molecular weight of 593.71 g/mol. Its IUPAC name is 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile
PubChem CID175963174
Molecular FormulaC34H36FN7O2
Molecular Weight593.71 g/mol
Exact Mass593.29
IUPAC Name6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(C[C@@H]3CCCN3C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(C=C)cc23)C[C@H]1C
InChIInChI=1S/C34H36FN7O2/c1-6-22-15-24-32(40-13-14-41(21(4)18-40)28(43)7-2)25(16-36)34(44)42(19-23-9-8-12-39(23)5)33(24)31(35)30(22)29-20(3)10-11-27-26(29)17-37-38-27/h6-7,10-11,15,17,21,23H,1-2,8-9,12-14,18-19H2,3-5H3,(H,37,38)/t21-,23+/m1/s1
InChIKeyIIHXEQWDRZUXOH-GGAORHGYSA-N
XLogP4.82
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(5-methyl-1H-indazol-4-yl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
CID 160642562
6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile
CID 175137459
1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 167317756
16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056470
4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
CID 159673639
2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167250180
(4R,7R,11R)-18-chloro-16-fluoro-4-methyl-17-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-11-(pyrrolidin-1-ylmethyl)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 175772042
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520704
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520961
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118019074
2-[1-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane
CID 162245929
16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056188

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile (CID 175963174) is 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C[C@@H]3CCCN3C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(C=C)cc23)C[C@H]1C.
What is the InChIKey of 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is IIHXEQWDRZUXOH-GGAORHGYSA-N. The full InChI is InChI=1S/C34H36FN7O2/c1-6-22-15-24-32(40-13-14-41(21(4)18-40)28(43)7-2)25(16-36)34(44)42(19-23-9-8-12-39(23)5)33(24)31(35)30(22)29-20(3)10-11-27-26(29)17-37-38-27/h6-7,10-11,15,17,21,23H,1-2,8-9,12-14,18-19H2,3-5H3,(H,37,38)/t21-,23+/m1/s1.
What are the key properties of 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile?
6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 593.71 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 175963174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).