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

C27H21F3N8O2 — CID 129017323

IUPAC[1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESN#Cc1cnn(Cc2ccc(Cn3cc(OC(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C27H21F3N8O2/c28-27(29,30)24-23(40-26(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)
InChIKeyAFWLCYXSKLBOBR-UHFFFAOYSA-N
MW546.51 g/mol
LogP4.49
Rot. Bonds7

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

[1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017323) has the molecular formula C27H21F3N8O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name[1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
PubChem CID129017323
Molecular FormulaC27H21F3N8O2
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC Name[1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESN#Cc1cnn(Cc2ccc(Cn3cc(OC(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C27H21F3N8O2/c28-27(29,30)24-23(40-26(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)
InChIKeyAFWLCYXSKLBOBR-UHFFFAOYSA-N
XLogP4.49
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The IUPAC name of [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017323) is [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The canonical SMILES for [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is N#Cc1cnn(Cc2ccc(Cn3cc(OC(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The InChIKey is AFWLCYXSKLBOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O2/c28-27(29,30)24-23(40-26(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 [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
[1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 546.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(4-cyanopyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).