N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C27H21F3N8O — CID 86343087

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C27H21F3N8O/c28-27(29,30)24-23(26(39)34-11-19-5-6-22-21(9-19)7-8-33-25(22)32)16-38(36-24)14-18-3-1-17(2-4-18)13-37-15-20(10-31)12-35-37/h1-9,12,15-16H,11,13-14H2,(H2,32,33)(H,34,39)
InChIKeyZSWFNMZXDBXLIE-UHFFFAOYSA-N
MW530.51 g/mol
LogP4.13
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343087) has the molecular formula C27H21F3N8O and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343087
Molecular FormulaC27H21F3N8O
Molecular Weight530.51 g/mol
Exact Mass530.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C27H21F3N8O/c28-27(29,30)24-23(26(39)34-11-19-5-6-22-21(9-19)7-8-33-25(22)32)16-38(36-24)14-18-3-1-17(2-4-18)13-37-15-20(10-31)12-35-37/h1-9,12,15-16H,11,13-14H2,(H2,32,33)(H,34,39)
InChIKeyZSWFNMZXDBXLIE-UHFFFAOYSA-N
XLogP4.13
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(6-Amino-2,4-Dimethylpyridin-3-Yl)methyl]-1-({4-[(1h-Pyrazol-1-Yl)methyl]phenyl}methyl)-1h-Pyrazole-4-Carboxamide
CID 58081298
1-[1-(4-Cyanophenyl)-5-ethylpyrazol-4-ylcarbonyl]-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9957274
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpiperidin-4-yl)pyrazole-4-carboxamide
CID 138585697
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
1-[1-(4-Cyanophenyl)-5-ethylpyrazol4-ylcarbonyl]-2,3-dihydro-8-(piperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 44404253
US9533987, example 31
CID 86344746
(1-amino-4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinolin-6-yl)(3,3-difluoroazetidin-1-yl)methanone
CID 118660605
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 56836410
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 58081264
US9533987, example 76
CID 86343086
US10399961, Example 15
CID 129103445
1-(1-methylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrazole-4-carboxamide
CID 138585611

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343087) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZSWFNMZXDBXLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O/c28-27(29,30)24-23(26(39)34-11-19-5-6-22-21(9-19)7-8-33-25(22)32)16-38(36-24)14-18-3-1-17(2-4-18)13-37-15-20(10-31)12-35-37/h1-9,12,15-16H,11,13-14H2,(H2,32,33)(H,34,39).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).