2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile

C29H27F3N10O3S — CID 154631797

IUPAC2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile
SMILESCCS(=O)(=O)n1cc(Nc2nc3cccc(-c4cnn(C5(CC#N)CCN(C(=O)c6ccc(C(F)(F)F)cc6)CC5)c4)n3n2)cn1
InChIInChI=1S/C29H27F3N10O3S/c1-2-46(44,45)41-19-23(17-35-41)36-27-37-25-5-3-4-24(42(25)38-27)21-16-34-40(18-21)28(10-13-33)11-14-39(15-12-28)26(43)20-6-8-22(9-7-20)29(30,31)32/h3-9,16-19H,2,10-12,14-15H2,1H3,(H,36,38)
InChIKeyXEQHYXHOMXUCHK-UHFFFAOYSA-N
MW652.66 g/mol
LogP4.29
Rot. Bonds8

About 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile

2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile (PubChem CID 154631797) has the molecular formula C29H27F3N10O3S and a molecular weight of 652.66 g/mol. Its IUPAC name is 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile
PubChem CID154631797
Molecular FormulaC29H27F3N10O3S
Molecular Weight652.66 g/mol
Exact Mass652.19
IUPAC Name2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile
SMILESCCS(=O)(=O)n1cc(Nc2nc3cccc(-c4cnn(C5(CC#N)CCN(C(=O)c6ccc(C(F)(F)F)cc6)CC5)c4)n3n2)cn1
InChIInChI=1S/C29H27F3N10O3S/c1-2-46(44,45)41-19-23(17-35-41)36-27-37-25-5-3-4-24(42(25)38-27)21-16-34-40(18-21)28(10-13-33)11-14-39(15-12-28)26(43)20-6-8-22(9-7-20)29(30,31)32/h3-9,16-19H,2,10-12,14-15H2,1H3,(H,36,38)
InChIKeyXEQHYXHOMXUCHK-UHFFFAOYSA-N
XLogP4.29
TPSA156.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile (CID 154631797) is 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile is CCS(=O)(=O)n1cc(Nc2nc3cccc(-c4cnn(C5(CC#N)CCN(C(=O)c6ccc(C(F)(F)F)cc6)CC5)c4)n3n2)cn1.
What is the InChIKey of 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile?
The InChIKey is XEQHYXHOMXUCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N10O3S/c1-2-46(44,45)41-19-23(17-35-41)36-27-37-25-5-3-4-24(42(25)38-27)21-16-34-40(18-21)28(10-13-33)11-14-39(15-12-28)26(43)20-6-8-22(9-7-20)29(30,31)32/h3-9,16-19H,2,10-12,14-15H2,1H3,(H,36,38).
What are the key properties of 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile?
2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile has a molecular weight of 652.66 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(1-ethylsulfonylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 154631797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).