7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide

C34H34F4N6O2 — CID 158798021

IUPAC7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide
SMILESCC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)NCCN3CCN(C)CC3)cc2C1
InChIInChI=1S/C34H34F4N6O2/c1-21-15-26-19-29(33(46)40-9-10-43-13-11-42(2)12-14-43)41-44(26)32(24-5-6-27(28(35)18-24)34(36,37)38)31(21)30(45)17-22-3-4-25-20-39-8-7-23(25)16-22/h3-8,16,18-20,32H,9-15,17H2,1-2H3,(H,40,46)
InChIKeyITCLLSUISDORAZ-UHFFFAOYSA-N
MW634.68 g/mol
LogP4.84
Rot. Bonds8

About 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide

7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 158798021) has the molecular formula C34H34F4N6O2 and a molecular weight of 634.68 g/mol. Its IUPAC name is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide
PubChem CID158798021
Molecular FormulaC34H34F4N6O2
Molecular Weight634.68 g/mol
Exact Mass634.27
IUPAC Name7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide
SMILESCC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)NCCN3CCN(C)CC3)cc2C1
InChIInChI=1S/C34H34F4N6O2/c1-21-15-26-19-29(33(46)40-9-10-43-13-11-42(2)12-14-43)41-44(26)32(24-5-6-27(28(35)18-24)34(36,37)38)31(21)30(45)17-22-3-4-25-20-39-8-7-23(25)16-22/h3-8,16,18-20,32H,9-15,17H2,1-2H3,(H,40,46)
InChIKeyITCLLSUISDORAZ-UHFFFAOYSA-N
XLogP4.84
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide (CID 158798021) is 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide is CC1=C(C(=O)Cc2ccc3cnccc3c2)C(c2ccc(C(F)(F)F)c(F)c2)n2nc(C(=O)NCCN3CCN(C)CC3)cc2C1.
What is the InChIKey of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is ITCLLSUISDORAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O2/c1-21-15-26-19-29(33(46)40-9-10-43-13-11-42(2)12-14-43)41-44(26)32(24-5-6-27(28(35)18-24)34(36,37)38)31(21)30(45)17-22-3-4-25-20-39-8-7-23(25)16-22/h3-8,16,18-20,32H,9-15,17H2,1-2H3,(H,40,46).
What are the key properties of 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide?
7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 634.68 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-(trifluoromethyl)phenyl]-6-(2-isoquinolin-6-ylacetyl)-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 158798021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).