(2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol

C24H22F3N9O2 — CID 166460352

IUPAC(2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol
SMILESCC(C)n1ncc2cnc(Nc3ncc(-c4nc(C(F)(F)F)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIInChI=1S/C24H22F3N9O2/c1-13(2)36-18-8-19(28-9-15(18)10-30-36)32-23-29-11-16(21-34-22(35-38-21)24(25,26)27)20(33-23)31-17(12-37)14-6-4-3-5-7-14/h3-11,13,17,37H,12H2,1-2H3,(H2,28,29,31,32,33)/t17-/m1/s1
InChIKeyRAIMISBZSNENBV-QGZVFWFLSA-N
MW525.50 g/mol
LogP4.76
Rot. Bonds8

About (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol

(2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 166460352) has the molecular formula C24H22F3N9O2 and a molecular weight of 525.50 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID166460352
Molecular FormulaC24H22F3N9O2
Molecular Weight525.50 g/mol
Exact Mass525.18
IUPAC Name(2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol
SMILESCC(C)n1ncc2cnc(Nc3ncc(-c4nc(C(F)(F)F)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIInChI=1S/C24H22F3N9O2/c1-13(2)36-18-8-19(28-9-15(18)10-30-36)32-23-29-11-16(21-34-22(35-38-21)24(25,26)27)20(33-23)31-17(12-37)14-6-4-3-5-7-14/h3-11,13,17,37H,12H2,1-2H3,(H2,28,29,31,32,33)/t17-/m1/s1
InChIKeyRAIMISBZSNENBV-QGZVFWFLSA-N
XLogP4.76
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 167517532
2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol
CID 175817301
(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516484
5-[[5-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587225
5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587214
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
CID 172846329
4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]pyrimidine-5-carboxylic acid
CID 166460323
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
CID 172837637
5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587264
7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2,4-dihydroisoquinolin-1-one
CID 167517103
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one
CID 172796846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol (CID 166460352) is (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol is CC(C)n1ncc2cnc(Nc3ncc(-c4nc(C(F)(F)F)no4)c(N[C@H](CO)c4ccccc4)n3)cc21.
What is the InChIKey of (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is RAIMISBZSNENBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22F3N9O2/c1-13(2)36-18-8-19(28-9-15(18)10-30-36)32-23-29-11-16(21-34-22(35-38-21)24(25,26)27)20(33-23)31-17(12-37)14-6-4-3-5-7-14/h3-11,13,17,37H,12H2,1-2H3,(H2,28,29,31,32,33)/t17-/m1/s1.
What are the key properties of (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol?
(2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 525.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[2-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-5-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 166460352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).