1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H25F4N7O2 — CID 118355792

IUPAC1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccncc4=O)ccc3F)cc12
InChIInChI=1S/C30H25F4N7O2/c31-22-7-5-19(24(8-3-17-1-2-17)40-12-11-36-16-27(40)42)13-23(22)38-29(43)25-15-26(30(32,33)34)39-41(25)20-6-4-18-9-10-37-28(35)21(18)14-20/h4-7,9-17,24H,1-3,8H2,(H2,35,37)(H,38,43)
InChIKeyRGAKSJSQGQBUGG-UHFFFAOYSA-N
MW591.57 g/mol
LogP5.75
Rot. Bonds8

About 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355792) has the molecular formula C30H25F4N7O2 and a molecular weight of 591.57 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355792
Molecular FormulaC30H25F4N7O2
Molecular Weight591.57 g/mol
Exact Mass591.20
IUPAC Name1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccncc4=O)ccc3F)cc12
InChIInChI=1S/C30H25F4N7O2/c31-22-7-5-19(24(8-3-17-1-2-17)40-12-11-36-16-27(40)42)13-23(22)38-29(43)25-15-26(30(32,33)34)39-41(25)20-6-4-18-9-10-37-28(35)21(18)14-20/h4-7,9-17,24H,1-3,8H2,(H2,35,37)(H,38,43)
InChIKeyRGAKSJSQGQBUGG-UHFFFAOYSA-N
XLogP5.75
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355792) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccncc4=O)ccc3F)cc12.
What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RGAKSJSQGQBUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N7O2/c31-22-7-5-19(24(8-3-17-1-2-17)40-12-11-36-16-27(40)42)13-23(22)38-29(43)25-15-26(30(32,33)34)39-41(25)20-6-4-18-9-10-37-28(35)21(18)14-20/h4-7,9-17,24H,1-3,8H2,(H2,35,37)(H,38,43).
What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).