N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide

C24H19F3N6O2 — CID 135120936

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cnn(Cc4cc5cc(OC(F)(F)F)ccc5[nH]4)c3)ccc12
InChIInChI=1S/C24H19F3N6O2/c25-24(26,27)35-19-2-4-21-16(9-19)8-18(32-21)13-33-12-17(11-31-33)23(34)30-10-14-1-3-20-15(7-14)5-6-29-22(20)28/h1-9,11-12,32H,10,13H2,(H2,28,29)(H,30,34)
InChIKeyYICVUCXCOBVMLR-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.37
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 135120936) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID135120936
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cnn(Cc4cc5cc(OC(F)(F)F)ccc5[nH]4)c3)ccc12
InChIInChI=1S/C24H19F3N6O2/c25-24(26,27)35-19-2-4-21-16(9-19)8-18(32-21)13-33-12-17(11-31-33)23(34)30-10-14-1-3-20-15(7-14)5-6-29-22(20)28/h1-9,11-12,32H,10,13H2,(H2,28,29)(H,30,34)
InChIKeyYICVUCXCOBVMLR-UHFFFAOYSA-N
XLogP4.37
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide (CID 135120936) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cnn(Cc4cc5cc(OC(F)(F)F)ccc5[nH]4)c3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is YICVUCXCOBVMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c25-24(26,27)35-19-2-4-21-16(9-19)8-18(32-21)13-33-12-17(11-31-33)23(34)30-10-14-1-3-20-15(7-14)5-6-29-22(20)28/h1-9,11-12,32H,10,13H2,(H2,28,29)(H,30,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[5-(trifluoromethoxy)-1H-indol-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135120936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).