2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

C27H31F3N4O — CID 25063587

IUPAC2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O/c1-4-34-23-15-16-33(25(26(35)31-3)20-10-6-5-7-11-20)22(24(23)18(2)32-34)14-13-19-9-8-12-21(17-19)27(28,29)30/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,31,35)
InChIKeyUXNWFCOQEYDTIR-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.25
Rot. Bonds7

About 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (PubChem CID 25063587) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
PubChem CID25063587
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O/c1-4-34-23-15-16-33(25(26(35)31-3)20-10-6-5-7-11-20)22(24(23)18(2)32-34)14-13-19-9-8-12-21(17-19)27(28,29)30/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,31,35)
InChIKeyUXNWFCOQEYDTIR-UHFFFAOYSA-N
XLogP5.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645919
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645920
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645921
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645922
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645923
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645924
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645926
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645927
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645933
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645935

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (CID 25063587) is 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The InChIKey is UXNWFCOQEYDTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-4-34-23-15-16-33(25(26(35)31-3)20-10-6-5-7-11-20)22(24(23)18(2)32-34)14-13-19-9-8-12-21(17-19)27(28,29)30/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,31,35).
What are the key properties of 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide has a molecular weight of 484.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 25063587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).