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

C29H28F3N7O3S — CID 155231906

IUPAC8-(3-ethylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCCS(=O)(=O)c1cccc(-c2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cn3nc(N)nc23)c1
InChIInChI=1S/C29H28F3N7O3S/c1-2-43(40,41)23-5-3-4-19(12-23)24-13-21(16-39-27(24)36-28(33)37-39)22-15-35-38(17-22)26(18-8-10-42-11-9-18)20-6-7-25(34-14-20)29(30,31)32/h3-7,12-18,26H,2,8-11H2,1H3,(H2,33,37)
InChIKeyHTPMZWAHYMGWQU-UHFFFAOYSA-N
MW611.65 g/mol
LogP5.07
Rot. Bonds7

About 8-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-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 155231906) has the molecular formula C29H28F3N7O3S and a molecular weight of 611.65 g/mol. Its IUPAC name is 8-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID155231906
Molecular FormulaC29H28F3N7O3S
Molecular Weight611.65 g/mol
Exact Mass611.19
IUPAC Name8-(3-ethylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCCS(=O)(=O)c1cccc(-c2cc(-c3cnn(C(c4ccc(C(F)(F)F)nc4)C4CCOCC4)c3)cn3nc(N)nc23)c1
InChIInChI=1S/C29H28F3N7O3S/c1-2-43(40,41)23-5-3-4-19(12-23)24-13-21(16-39-27(24)36-28(33)37-39)22-15-35-38(17-22)26(18-8-10-42-11-9-18)20-6-7-25(34-14-20)29(30,31)32/h3-7,12-18,26H,2,8-11H2,1H3,(H2,33,37)
InChIKeyHTPMZWAHYMGWQU-UHFFFAOYSA-N
XLogP5.07
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 155231906) is 8-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CCS(=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-ethylsulfonylphenyl)-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 HTPMZWAHYMGWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3S/c1-2-43(40,41)23-5-3-4-19(12-23)24-13-21(16-39-27(24)36-28(33)37-39)22-15-35-38(17-22)26(18-8-10-42-11-9-18)20-6-7-25(34-14-20)29(30,31)32/h3-7,12-18,26H,2,8-11H2,1H3,(H2,33,37).
What are the key properties of 8-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-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 611.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethylsulfonylphenyl)-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 155231906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).