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

C31H26F4N6O2 — CID 118355895

IUPAC1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccccc4=O)ccc3F)cc12
InChIInChI=1S/C31H26F4N6O2/c32-23-10-8-20(25(11-6-18-4-5-18)40-14-2-1-3-28(40)42)15-24(23)38-30(43)26-17-27(31(33,34)35)39-41(26)21-9-7-19-12-13-37-29(36)22(19)16-21/h1-3,7-10,12-18,25H,4-6,11H2,(H2,36,37)(H,38,43)
InChIKeyGNDQLXKOPYFGBP-UHFFFAOYSA-N
MW590.58 g/mol
LogP6.35
Rot. Bonds8

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

1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355895) has the molecular formula C31H26F4N6O2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355895
Molecular FormulaC31H26F4N6O2
Molecular Weight590.58 g/mol
Exact Mass590.21
IUPAC Name1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccccc4=O)ccc3F)cc12
InChIInChI=1S/C31H26F4N6O2/c32-23-10-8-20(25(11-6-18-4-5-18)40-14-2-1-3-28(40)42)15-24(23)38-30(43)26-17-27(31(33,34)35)39-41(26)21-9-7-19-12-13-37-29(36)22(19)16-21/h1-3,7-10,12-18,25H,4-6,11H2,(H2,36,37)(H,38,43)
InChIKeyGNDQLXKOPYFGBP-UHFFFAOYSA-N
XLogP6.35
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355895) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)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-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccccc4=O)ccc3F)cc12.
What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GNDQLXKOPYFGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6O2/c32-23-10-8-20(25(11-6-18-4-5-18)40-14-2-1-3-28(40)42)15-24(23)38-30(43)26-17-27(31(33,34)35)39-41(26)21-9-7-19-12-13-37-29(36)22(19)16-21/h1-3,7-10,12-18,25H,4-6,11H2,(H2,36,37)(H,38,43).
What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 590.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).