3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one

C22H25F4N5O — CID 144713630

IUPAC3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)NC(c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1F)C(F)(F)F
InChIInChI=1S/C22H25F4N5O/c1-21(2,3)29-18(22(24,25)26)14-7-6-13(10-15(14)23)28-19-17-16(8-9-27-20(17)32)31(30-19)11-12-4-5-12/h6-10,12,18,29H,4-5,11H2,1-3H3,(H,27,32)(H,28,30)
InChIKeyGHXDQBZGXJWOMQ-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.01
Rot. Bonds6

About 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one

3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 144713630) has the molecular formula C22H25F4N5O and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID144713630
Molecular FormulaC22H25F4N5O
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC Name3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCC(C)(C)NC(c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1F)C(F)(F)F
InChIInChI=1S/C22H25F4N5O/c1-21(2,3)29-18(22(24,25)26)14-7-6-13(10-15(14)23)28-19-17-16(8-9-27-20(17)32)31(30-19)11-12-4-5-12/h6-10,12,18,29H,4-5,11H2,1-3H3,(H,27,32)(H,28,30)
InChIKeyGHXDQBZGXJWOMQ-UHFFFAOYSA-N
XLogP5.01
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
CID 144713629
1-(cyclopropylmethyl)-3-[(2-fluoro-4-pyridinyl)amino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310294
acetonitrile;1-(cyclopropylmethyl)-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144713558
1-(cyclopropylmethyl)-3-(2,3-dihydro-1-benzofuran-5-ylamino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310287
4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile
CID 137133833
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-(cyclopropylmethyl)-3-[3-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310321
acetonitrile;1-(cyclopropylmethyl)-3-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144713622
ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 137310314
1-(cyclopropylmethyl)-3-[4-[(2S)-2-methylmorpholin-4-yl]sulfonylanilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310263
tert-butyl 1-[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylate
CID 137310247
3-cyclopropyl-3-[3-[3-methyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281878

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 144713630) is 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one is CC(C)(C)NC(c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1F)C(F)(F)F.
What is the InChIKey of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is GHXDQBZGXJWOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O/c1-21(2,3)29-18(22(24,25)26)14-7-6-13(10-15(14)23)28-19-17-16(8-9-27-20(17)32)31(30-19)11-12-4-5-12/h6-10,12,18,29H,4-5,11H2,1-3H3,(H,27,32)(H,28,30).
What are the key properties of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 451.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 144713630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).