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

C27H30F4N4O — CID 25063702

IUPAC2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H30F4N4O/c1-4-35-23-14-15-34(25(26(36)32-3)19-8-6-5-7-9-19)22(24(23)17(2)33-35)13-11-18-10-12-20(21(28)16-18)27(29,30)31/h5-10,12,16,22,25H,4,11,13-15H2,1-3H3,(H,32,36)
InChIKeyXEQKVZIYMNZZFK-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.39
Rot. Bonds7

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

2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (PubChem CID 25063702) has the molecular formula C27H30F4N4O and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
PubChem CID25063702
Molecular FormulaC27H30F4N4O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C27H30F4N4O/c1-4-35-23-14-15-34(25(26(36)32-3)19-8-6-5-7-9-19)22(24(23)17(2)33-35)13-11-18-10-12-20(21(28)16-18)27(29,30)31/h5-10,12,16,22,25H,4,11,13-15H2,1-3H3,(H,32,36)
InChIKeyXEQKVZIYMNZZFK-UHFFFAOYSA-N
XLogP5.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (CID 25063702) is 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The InChIKey is XEQKVZIYMNZZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O/c1-4-35-23-14-15-34(25(26(36)32-3)19-8-6-5-7-9-19)22(24(23)17(2)33-35)13-11-18-10-12-20(21(28)16-18)27(29,30)31/h5-10,12,16,22,25H,4,11,13-15H2,1-3H3,(H,32,36).
What are the key properties of 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide has a molecular weight of 502.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 25063702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).