1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

C22H26F3N5O — CID 137163205

IUPAC1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(NCC(F)(F)F)c1ccc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H26F3N5O/c1-14(27-13-22(23,24)25)15-7-9-16(10-8-15)28-20-19-18(11-12-26-21(19)31)30(29-20)17-5-3-2-4-6-17/h7-12,14,17,27H,2-6,13H2,1H3,(H,26,31)(H,28,29)
InChIKeyFIGDOMOYWWONFY-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.19
Rot. Bonds6

About 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137163205) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137163205
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(NCC(F)(F)F)c1ccc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H26F3N5O/c1-14(27-13-22(23,24)25)15-7-9-16(10-8-15)28-20-19-18(11-12-26-21(19)31)30(29-20)17-5-3-2-4-6-17/h7-12,14,17,27H,2-6,13H2,1H3,(H,26,31)(H,28,29)
InChIKeyFIGDOMOYWWONFY-UHFFFAOYSA-N
XLogP5.19
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145528
1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281997
3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282199
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996
1-[(1S,2S)-2-methylcyclopentyl]-3-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137217632
(2S)-2-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentane-1-carbonitrile
CID 137217654
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-[4-[(2-iminoethyldiazenyl)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137144018
3-[4-[1-(azetidin-1-yl)-2,2,2-trifluoroethyl]anilino]-1-[7-(cyclopropen-1-yl)oxonan-4-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144713476
1-cyclohexyl-3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145906
3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282142
2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639229

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137163205) is 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is CC(NCC(F)(F)F)c1ccc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is FIGDOMOYWWONFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-14(27-13-22(23,24)25)15-7-9-16(10-8-15)28-20-19-18(11-12-26-21(19)31)30(29-20)17-5-3-2-4-6-17/h7-12,14,17,27H,2-6,13H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 433.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137163205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).