8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C21H13ClF4N8O — CID 156556951

IUPAC8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cncc(-c2ccc(OCC(F)(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C21H13ClF4N8O/c1-33(19-12-4-14(23)13(22)5-16(12)34-10-29-32-20(34)31-19)17-8-27-7-15(30-17)11-2-3-18(28-6-11)35-9-21(24,25)26/h2-8,10H,9H2,1H3
InChIKeyXQCABZUOLPHNRG-UHFFFAOYSA-N
MW504.84 g/mol
LogP4.63
Rot. Bonds5

About 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556951) has the molecular formula C21H13ClF4N8O and a molecular weight of 504.84 g/mol. Its IUPAC name is 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556951
Molecular FormulaC21H13ClF4N8O
Molecular Weight504.84 g/mol
Exact Mass504.08
IUPAC Name8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cncc(-c2ccc(OCC(F)(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C21H13ClF4N8O/c1-33(19-12-4-14(23)13(22)5-16(12)34-10-29-32-20(34)31-19)17-8-27-7-15(30-17)11-2-3-18(28-6-11)35-9-21(24,25)26/h2-8,10H,9H2,1H3
InChIKeyXQCABZUOLPHNRG-UHFFFAOYSA-N
XLogP4.63
TPSA94.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.84
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

2-[[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylimidazo[4,5-c]pyridine
CID 168295496
7-Chloro-2-((E)-2-{3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenoxymethyl]-phenyl}-vinyl)-quinoline
CID 9870702
US11845723, Example 442
CID 156536800
US11845723, Example 633
CID 156536853
US11845723, Example 444
CID 156537138
US11845723, Example 240
CID 156537271
US11845723, Example 443
CID 156556881
US11845723, Example 241
CID 170795331
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520934
1-[1-[6-Chloro-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 164520935
US11845723, Example 491
CID 156536816
US11845723, Example 389
CID 156556918

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556951) is 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cncc(-c2ccc(OCC(F)(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XQCABZUOLPHNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N8O/c1-33(19-12-4-14(23)13(22)5-16(12)34-10-29-32-20(34)31-19)17-8-27-7-15(30-17)11-2-3-18(28-6-11)35-9-21(24,25)26/h2-8,10H,9H2,1H3.
What are the key properties of 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 504.84 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-N-methyl-N-[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).