4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile

C24H19F3N6O — CID 25150248

IUPAC4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(-n2ccc(-c3ccccn3)n2)c(CCO)c(Nc2ccc(C#N)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F3N6O/c1-15-12-22(33-10-7-21(32-33)20-4-2-3-9-29-20)17(8-11-34)23(30-15)31-19-6-5-16(14-28)13-18(19)24(25,26)27/h2-7,9-10,12-13,34H,8,11H2,1H3,(H,30,31)
InChIKeyAENFUCABYKTHBB-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.81
Rot. Bonds6

About 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile

4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 25150248) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile
PubChem CID25150248
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(-n2ccc(-c3ccccn3)n2)c(CCO)c(Nc2ccc(C#N)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F3N6O/c1-15-12-22(33-10-7-21(32-33)20-4-2-3-9-29-20)17(8-11-34)23(30-15)31-19-6-5-16(14-28)13-18(19)24(25,26)27/h2-7,9-10,12-13,34H,8,11H2,1H3,(H,30,31)
InChIKeyAENFUCABYKTHBB-UHFFFAOYSA-N
XLogP4.81
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]ethanol
CID 25149534
[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid
CID 25150350
4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile
CID 67312156
4-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 167314164
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133449053
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 104769757

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile (CID 25150248) is 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile is Cc1cc(-n2ccc(-c3ccccn3)n2)c(CCO)c(Nc2ccc(C#N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is AENFUCABYKTHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c1-15-12-22(33-10-7-21(32-33)20-4-2-3-9-29-20)17(8-11-34)23(30-15)31-19-6-5-16(14-28)13-18(19)24(25,26)27/h2-7,9-10,12-13,34H,8,11H2,1H3,(H,30,31).
What are the key properties of 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile?
4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 464.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25150248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).