N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C22H24F3N5O3 — CID 137288685

IUPACN,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)ccc1C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C22H24F3N5O3/c1-13-10-14(5-6-16(13)21(32)29(2)12-22(23,24)25)27-19-18-17(7-8-26-20(18)31)30(28-19)15-4-3-9-33-11-15/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyJPFKKYSJPFIMGM-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.76
Rot. Bonds5

About N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide

N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 137288685) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID137288685
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC NameN,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)ccc1C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C22H24F3N5O3/c1-13-10-14(5-6-16(13)21(32)29(2)12-22(23,24)25)27-19-18-17(7-8-26-20(18)31)30(28-19)15-4-3-9-33-11-15/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyJPFKKYSJPFIMGM-UHFFFAOYSA-N
XLogP3.76
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-methyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 137288711
3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288546
1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288520
1-cyclohexyl-3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145906
3-anilino-1-[(3R)-oxan-3-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144712822
4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methyl-N-[2-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 137310286
1-cyclopentyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145528
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfanylanilino]-1-(oxan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288673
2-methyl-4-[[1-(oxan-3-yl)-4-phenylmethoxypyrazolo[4,3-c]pyridin-3-yl]amino]benzoic acid
CID 135162533
1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137163205
1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281997
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 137288685) is N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(Nc2nn(C3CCCOC3)c3cc[nH]c(=O)c23)ccc1C(=O)N(C)CC(F)(F)F.
What is the InChIKey of N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JPFKKYSJPFIMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-13-10-14(5-6-16(13)21(32)29(2)12-22(23,24)25)27-19-18-17(7-8-26-20(18)31)30(28-19)15-4-3-9-33-11-15/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 463.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-[[1-(oxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 137288685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).