2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one

C21H13F5N6O2 — CID 147822433

IUPAC2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one
SMILESO=C1Cc2cc(Nc3nccn4nc(Nc5cccc(C(F)(F)F)c5)nc34)ccc2OC1(F)F
InChIInChI=1S/C21H13F5N6O2/c22-20(23,24)12-2-1-3-13(10-12)29-19-30-18-17(27-6-7-32(18)31-19)28-14-4-5-15-11(8-14)9-16(33)21(25,26)34-15/h1-8,10H,9H2,(H,27,28)(H,29,31)
InChIKeyHPMNMHWNIAYWRK-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.73
Rot. Bonds4

About 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one

2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one (PubChem CID 147822433) has the molecular formula C21H13F5N6O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one.

Molecular Properties

Compound Name2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one
PubChem CID147822433
Molecular FormulaC21H13F5N6O2
Molecular Weight476.37 g/mol
Exact Mass476.10
IUPAC Name2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one
SMILESO=C1Cc2cc(Nc3nccn4nc(Nc5cccc(C(F)(F)F)c5)nc34)ccc2OC1(F)F
InChIInChI=1S/C21H13F5N6O2/c22-20(23,24)12-2-1-3-13(10-12)29-19-30-18-17(27-6-7-32(18)31-19)28-14-4-5-15-11(8-14)9-16(33)21(25,26)34-15/h1-8,10H,9H2,(H,27,28)(H,29,31)
InChIKeyHPMNMHWNIAYWRK-UHFFFAOYSA-N
XLogP4.73
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(3-methylphenyl)-8-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 66584169
8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 66584155
N-(4-methylphenyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 143916076
3-[3-(trifluoromethyl)anilino]pyrazine-2-carbonitrile
CID 62685374
7,7-dimethyl-2,4-bis[3-(trifluoromethyl)anilino]-6,8-dihydroquinazolin-5-one
CID 30320686
1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
CID 59198950
8-chloro-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 87058900
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
N-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-3-amine
CID 53375004
6-imidazol-1-yl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19148557
[5-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-3H-1-benzofuran-2-ylidene]methanol
CID 66759494

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one?
The IUPAC name of 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one (CID 147822433) is 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one.
What is the SMILES notation for 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one?
The canonical SMILES for 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one is O=C1Cc2cc(Nc3nccn4nc(Nc5cccc(C(F)(F)F)c5)nc34)ccc2OC1(F)F.
What is the InChIKey of 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one?
The InChIKey is HPMNMHWNIAYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N6O2/c22-20(23,24)12-2-1-3-13(10-12)29-19-30-18-17(27-6-7-32(18)31-19)28-14-4-5-15-11(8-14)9-16(33)21(25,26)34-15/h1-8,10H,9H2,(H,27,28)(H,29,31).
What are the key properties of 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one?
2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one has a molecular weight of 476.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]amino]-4H-chromen-3-one is sourced from PubChem (CID 147822433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).