2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide

C28H30F3N5O3 — CID 91277696

IUPAC2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide
SMILESCNC(=O)CN(c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1)C1CCCC1
InChIInChI=1S/C28H30F3N5O3/c1-32-24(37)17-35(18-5-3-4-6-18)20-9-7-19(8-10-20)34-16-15-23-25(27(34)38)36(33-26(23)28(29,30)31)21-11-13-22(39-2)14-12-21/h7-14,18H,3-6,15-17H2,1-2H3,(H,32,37)
InChIKeyMAQIUJAEMHONCT-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.60
Rot. Bonds7

About 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide

2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide (PubChem CID 91277696) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide
PubChem CID91277696
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide
SMILESCNC(=O)CN(c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1)C1CCCC1
InChIInChI=1S/C28H30F3N5O3/c1-32-24(37)17-35(18-5-3-4-6-18)20-9-7-19(8-10-20)34-16-15-23-25(27(34)38)36(33-26(23)28(29,30)31)21-11-13-22(39-2)14-12-21/h7-14,18H,3-6,15-17H2,1-2H3,(H,32,37)
InChIKeyMAQIUJAEMHONCT-UHFFFAOYSA-N
XLogP4.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclobutylamino)-N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-N-methylacetamide
CID 10218110
2-(cyclopentylamino)-N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 87940954
6-(4-aminophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23635261
tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate
CID 23635751
2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide
CID 59020232
N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-methylacetamide
CID 44581559
7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 22086932
N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide
CID 90862770
1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10163755
1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11756558
1-(4-methoxyphenyl)-6-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11155611
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10228326

Frequently Asked Questions

What is the IUPAC name of 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide?
The IUPAC name of 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide (CID 91277696) is 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide.
What is the SMILES notation for 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide?
The canonical SMILES for 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide is CNC(=O)CN(c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1)C1CCCC1.
What is the InChIKey of 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide?
The InChIKey is MAQIUJAEMHONCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-32-24(37)17-35(18-5-3-4-6-18)20-9-7-19(8-10-20)34-16-15-23-25(27(34)38)36(33-26(23)28(29,30)31)21-11-13-22(39-2)14-12-21/h7-14,18H,3-6,15-17H2,1-2H3,(H,32,37).
What are the key properties of 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide?
2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide has a molecular weight of 541.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide is sourced from PubChem (CID 91277696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).