4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

C33H31F3N6O6 — CID 58630251

IUPAC4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C33H31F3N6O6/c1-38(2)29(43)20-6-8-21(9-7-20)41-13-12-23-27(32(41)46)42(37-28(23)33(34,35)36)25-11-10-22(47-3)19-24(25)30(44)39-14-16-40(17-15-39)31(45)26-5-4-18-48-26/h4-11,18-19H,12-17H2,1-3H3
InChIKeyRHLSNMNIZBAFBJ-UHFFFAOYSA-N
MW664.64 g/mol
LogP4.00
Rot. Bonds6

About 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide

4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (PubChem CID 58630251) has the molecular formula C33H31F3N6O6 and a molecular weight of 664.64 g/mol. Its IUPAC name is 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
PubChem CID58630251
Molecular FormulaC33H31F3N6O6
Molecular Weight664.64 g/mol
Exact Mass664.23
IUPAC Name4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C33H31F3N6O6/c1-38(2)29(43)20-6-8-21(9-7-20)41-13-12-23-27(32(41)46)42(37-28(23)33(34,35)36)25-11-10-22(47-3)19-24(25)30(44)39-14-16-40(17-15-39)31(45)26-5-4-18-48-26/h4-11,18-19H,12-17H2,1-3H3
InChIKeyRHLSNMNIZBAFBJ-UHFFFAOYSA-N
XLogP4.00
TPSA121.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.64
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide (CID 58630251) is 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is RHLSNMNIZBAFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O6/c1-38(2)29(43)20-6-8-21(9-7-20)41-13-12-23-27(32(41)46)42(37-28(23)33(34,35)36)25-11-10-22(47-3)19-24(25)30(44)39-14-16-40(17-15-39)31(45)26-5-4-18-48-26/h4-11,18-19H,12-17H2,1-3H3.
What are the key properties of 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide?
4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 664.64 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58630251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).