8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C28H26F3N7O3S — CID 155214300

IUPAC8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cn3nc(N)nc23)c1
InChIInChI=1S/C28H26F3N7O3S/c1-42(39,40)22-4-2-3-18(11-22)23-12-20(15-38-26(23)35-27(32)36-38)21-14-34-37(16-21)25(17-7-9-41-10-8-17)19-5-6-24(33-13-19)28(29,30)31/h2-6,11-17,25H,7-10H2,1H3,(H2,32,36)
InChIKeyZHAIVRAHEDPSSI-UHFFFAOYSA-N
MW597.62 g/mol
LogP4.68
Rot. Bonds6

About 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 155214300) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID155214300
Molecular FormulaC28H26F3N7O3S
Molecular Weight597.62 g/mol
Exact Mass597.18
IUPAC Name8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cn3nc(N)nc23)c1
InChIInChI=1S/C28H26F3N7O3S/c1-42(39,40)22-4-2-3-18(11-22)23-12-20(15-38-26(23)35-27(32)36-38)21-14-34-37(16-21)25(17-7-9-41-10-8-17)19-5-6-24(33-13-19)28(29,30)31/h2-6,11-17,25H,7-10H2,1H3,(H2,32,36)
InChIKeyZHAIVRAHEDPSSI-UHFFFAOYSA-N
XLogP4.68
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 155214300) is 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)c1cccc(-c2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cn3nc(N)nc23)c1.
What is the InChIKey of 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is ZHAIVRAHEDPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c1-42(39,40)22-4-2-3-18(11-22)23-12-20(15-38-26(23)35-27(32)36-38)21-14-34-37(16-21)25(17-7-9-41-10-8-17)19-5-6-24(33-13-19)28(29,30)31/h2-6,11-17,25H,7-10H2,1H3,(H2,32,36).
What are the key properties of 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 597.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 155214300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).