5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one

C27H23F6N9O2 — CID 155213634

IUPAC5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one
SMILESNc1nc2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cc(-c3cn(CC(F)(F)F)c(=O)cn3)n2n1
InChIInChI=1S/C27H23F6N9O2/c28-26(29,30)14-40-13-19(35-11-23(40)43)20-7-17(8-22-38-25(34)39-42(20)22)18-10-37-41(12-18)24(15-3-5-44-6-4-15)16-1-2-21(36-9-16)27(31,32)33/h1-2,7-13,15,24H,3-6,14H2,(H2,34,39)
InChIKeyYHCIROAHCICQNM-UHFFFAOYSA-N
MW619.53 g/mol
LogP4.39
Rot. Bonds6

About 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one

5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one (PubChem CID 155213634) has the molecular formula C27H23F6N9O2 and a molecular weight of 619.53 g/mol. Its IUPAC name is 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one.

Molecular Properties

Compound Name5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one
PubChem CID155213634
Molecular FormulaC27H23F6N9O2
Molecular Weight619.53 g/mol
Exact Mass619.19
IUPAC Name5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one
SMILESNc1nc2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cc(-c3cn(CC(F)(F)F)c(=O)cn3)n2n1
InChIInChI=1S/C27H23F6N9O2/c28-26(29,30)14-40-13-19(35-11-23(40)43)20-7-17(8-22-38-25(34)39-42(20)22)18-10-37-41(12-18)24(15-3-5-44-6-4-15)16-1-2-21(36-9-16)27(31,32)33/h1-2,7-13,15,24H,3-6,14H2,(H2,34,39)
InChIKeyYHCIROAHCICQNM-UHFFFAOYSA-N
XLogP4.39
TPSA131.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
The IUPAC name of 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one (CID 155213634) is 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one.
What is the SMILES notation for 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
The canonical SMILES for 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one is Nc1nc2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cc(-c3cn(CC(F)(F)F)c(=O)cn3)n2n1.
What is the InChIKey of 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
The InChIKey is YHCIROAHCICQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N9O2/c28-26(29,30)14-40-13-19(35-11-23(40)43)20-7-17(8-22-38-25(34)39-42(20)22)18-10-37-41(12-18)24(15-3-5-44-6-4-15)16-1-2-21(36-9-16)27(31,32)33/h1-2,7-13,15,24H,3-6,14H2,(H2,34,39).
What are the key properties of 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one?
5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one has a molecular weight of 619.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-7-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(2,2,2-trifluoroethyl)pyrazin-2-one is sourced from PubChem (CID 155213634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).