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

CID 58081298
CID 58081298
CID 9957274
CID 9957274
CID 17947861
CID 17947861
CID 44404253
CID 44404253
CID 86344746
CID 86344746
CID 118660605
CID 118660605
CID 56836410
CID 56836410
CID 58081264
CID 58081264
CID 86343086
CID 86343086
CID 129103445
CID 129103445
CID 138585611
CID 138585611
CID 44404258
CID 44404258

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).