[1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

C24H23F3N8O2 — CID 129017318

IUPAC[1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESNc1nccc2cc(CNC(=O)Oc3cn(Cc4cnc(N5CCCC5)cn4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C24H23F3N8O2/c25-24(26,27)21-19(14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34)37-23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36)
InChIKeyUIJCWVSYLRXDFF-UHFFFAOYSA-N
MW512.50 g/mol
LogP3.76
Rot. Bonds6

About [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

[1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017318) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name[1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
PubChem CID129017318
Molecular FormulaC24H23F3N8O2
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Name[1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESNc1nccc2cc(CNC(=O)Oc3cn(Cc4cnc(N5CCCC5)cn4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C24H23F3N8O2/c25-24(26,27)21-19(14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34)37-23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36)
InChIKeyUIJCWVSYLRXDFF-UHFFFAOYSA-N
XLogP3.76
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The IUPAC name of [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017318) is [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The canonical SMILES for [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is Nc1nccc2cc(CNC(=O)Oc3cn(Cc4cnc(N5CCCC5)cn4)nc3C(F)(F)F)ccc12.
What is the InChIKey of [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The InChIKey is UIJCWVSYLRXDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c25-24(26,27)21-19(14-35(33-21)13-17-11-31-20(12-30-17)34-7-1-2-8-34)37-23(36)32-10-15-3-4-18-16(9-15)5-6-29-22(18)28/h3-6,9,11-12,14H,1-2,7-8,10,13H2,(H2,28,29)(H,32,36).
What are the key properties of [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
[1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 512.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).