7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid

C29H31Cl2F4N7O5 — CID 175810658

IUPAC7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nn3c(=O)c(-c4c(N)c(Cl)cc(Cl)c4F)c(C(F)(F)F)cc23)[C@@H](C)C1.O=CO
InChIInChI=1S/C28H29Cl2F4N7O3.CH2O2/c1-4-20(42)39-8-9-40(14(2)12-39)25-19-10-16(28(32,33)34)21(22-23(31)17(29)11-18(30)24(22)35)26(43)41(19)37-27(36-25)44-13-15-6-5-7-38(15)3;2-1-3/h4,10-11,14-15H,1,5-9,12-13,35H2,2-3H3;1H,(H,2,3)/t14-,15-;/m0./s1
InChIKeyYLORMACXDAKMFD-YYLIZZNMSA-N
MW704.51 g/mol
LogP4.20
Rot. Bonds6

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid

7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid (PubChem CID 175810658) has the molecular formula C29H31Cl2F4N7O5 and a molecular weight of 704.51 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid.

Molecular Properties

Compound Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid
PubChem CID175810658
Molecular FormulaC29H31Cl2F4N7O5
Molecular Weight704.51 g/mol
Exact Mass703.17
IUPAC Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nn3c(=O)c(-c4c(N)c(Cl)cc(Cl)c4F)c(C(F)(F)F)cc23)[C@@H](C)C1.O=CO
InChIInChI=1S/C28H29Cl2F4N7O3.CH2O2/c1-4-20(42)39-8-9-40(14(2)12-39)25-19-10-16(28(32,33)34)21(22-23(31)17(29)11-18(30)24(22)35)26(43)41(19)37-27(36-25)44-13-15-6-5-7-38(15)3;2-1-3/h4,10-11,14-15H,1,5-9,12-13,35H2,2-3H3;1H,(H,2,3)/t14-,15-;/m0./s1
InChIKeyYLORMACXDAKMFD-YYLIZZNMSA-N
XLogP4.20
TPSA146.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
CID 172844861
1-[(3S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389352
1-[4-[6-chloro-7-[6-ethyl-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 159167438
1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one
CID 175432413
1-[(3S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 163913512
16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
CID 166036505
(3S)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-8-oxo-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carbonitrile
CID 172703778
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 177366437
1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167317687
1-[(3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 165388997
1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146642491
8-fluoro-1-[8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-2H-isoquinolin-3-one
CID 175432417

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid?
The IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid (CID 175810658) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid.
What is the SMILES notation for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid?
The canonical SMILES for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nn3c(=O)c(-c4c(N)c(Cl)cc(Cl)c4F)c(C(F)(F)F)cc23)[C@@H](C)C1.O=CO.
What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid?
The InChIKey is YLORMACXDAKMFD-YYLIZZNMSA-N. The full InChI is InChI=1S/C28H29Cl2F4N7O3.CH2O2/c1-4-20(42)39-8-9-40(14(2)12-39)25-19-10-16(28(32,33)34)21(22-23(31)17(29)11-18(30)24(22)35)26(43)41(19)37-27(36-25)44-13-15-6-5-7-38(15)3;2-1-3/h4,10-11,14-15H,1,5-9,12-13,35H2,2-3H3;1H,(H,2,3)/t14-,15-;/m0./s1.
What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid?
7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid has a molecular weight of 704.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid is sourced from PubChem (CID 175810658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).