N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide

C25H23F3N6O2 — CID 135120943

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(OCC(F)(F)F)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)14-36-21-6-2-16(11-31-21)12-34-13-20(22(33-34)17-3-4-17)24(35)32-10-15-1-5-19-18(9-15)7-8-30-23(19)29/h1-2,5-9,11,13,17H,3-4,10,12,14H2,(H2,29,30)(H,32,35)
InChIKeyZZHDZCOBOHDVDZ-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.21
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide (PubChem CID 135120943) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
PubChem CID135120943
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(OCC(F)(F)F)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)14-36-21-6-2-16(11-31-21)12-34-13-20(22(33-34)17-3-4-17)24(35)32-10-15-1-5-19-18(9-15)7-8-30-23(19)29/h1-2,5-9,11,13,17H,3-4,10,12,14H2,(H2,29,30)(H,32,35)
InChIKeyZZHDZCOBOHDVDZ-UHFFFAOYSA-N
XLogP4.21
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
2-[2-(dimethylamino)ethoxy]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056508
4-(difluoromethoxy)-N-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 132056771
4-(difluoromethoxy)-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 132056844
2-(azetidin-3-yloxy)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056855
US9533987, example 48
CID 135120933
US9533987, example 50
CID 135120934
US9533987, example 66
CID 135120937
US9533987, example 72
CID 135120939
US9533987, example 74
CID 135120940

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide (CID 135120943) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(OCC(F)(F)F)nc4)nc3C3CC3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The InChIKey is ZZHDZCOBOHDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)14-36-21-6-2-16(11-31-21)12-34-13-20(22(33-34)17-3-4-17)24(35)32-10-15-1-5-19-18(9-15)7-8-30-23(19)29/h1-2,5-9,11,13,17H,3-4,10,12,14H2,(H2,29,30)(H,32,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135120943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).