(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

C20H15Cl2F4N7O — CID 172703778

IUPAC(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
SMILESC[C@H]1CN(C#N)CCN1c1ncnn2c(=O)c(-c3c(N)c(Cl)cc(Cl)c3F)c(C(F)(F)F)cc12
InChIInChI=1S/C20H15Cl2F4N7O/c1-9-6-31(7-27)2-3-32(9)18-13-4-10(20(24,25)26)14(19(34)33(13)30-8-29-18)15-16(23)11(21)5-12(22)17(15)28/h4-5,8-9H,2-3,6,28H2,1H3/t9-/m0/s1
InChIKeyDHTGRITZCGHMSV-VIFPVBQESA-N
MW516.29 g/mol
LogP3.79
Rot. Bonds2

About (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

(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 (PubChem CID 172703778) has the molecular formula C20H15Cl2F4N7O and a molecular weight of 516.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172703778
Molecular FormulaC20H15Cl2F4N7O
Molecular Weight516.29 g/mol
Exact Mass515.07
IUPAC Name(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
SMILESC[C@H]1CN(C#N)CCN1c1ncnn2c(=O)c(-c3c(N)c(Cl)cc(Cl)c3F)c(C(F)(F)F)cc12
InChIInChI=1S/C20H15Cl2F4N7O/c1-9-6-31(7-27)2-3-32(9)18-13-4-10(20(24,25)26)14(19(34)33(13)30-8-29-18)15-16(23)11(21)5-12(22)17(15)28/h4-5,8-9H,2-3,6,28H2,1H3/t9-/m0/s1
InChIKeyDHTGRITZCGHMSV-VIFPVBQESA-N
XLogP3.79
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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
7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
CID 172783109
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
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
CID 157447131
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146624853
(2R)-4-[7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-1,8-naphthyridin-4-yl]-2-methylpiperazine-1-carboxylic acid
CID 175158374
2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768851
2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
CID 130362974
7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
CID 166879608
11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496374
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489793
7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile
CID 155040134

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN(C#N)CCN1c1ncnn2c(=O)c(-c3c(N)c(Cl)cc(Cl)c3F)c(C(F)(F)F)cc12.
What is the InChIKey of (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?
The InChIKey is DHTGRITZCGHMSV-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15Cl2F4N7O/c1-9-6-31(7-27)2-3-32(9)18-13-4-10(20(24,25)26)14(19(34)33(13)30-8-29-18)15-16(23)11(21)5-12(22)17(15)28/h4-5,8-9H,2-3,6,28H2,1H3/t9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.29 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172703778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).