N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H20ClF3N6O2 — CID 135120940

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cnc1Cl
InChIInChI=1S/C23H20ClF3N6O2/c1-2-35-18-8-14(10-30-20(18)24)11-33-12-17(19(32-33)23(25,26)27)22(34)31-9-13-3-4-16-15(7-13)5-6-29-21(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,31,34)
InChIKeyGIYBKPYBWPNICY-UHFFFAOYSA-N
MW504.90 g/mol
LogP4.46
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135120940) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135120940
Molecular FormulaC23H20ClF3N6O2
Molecular Weight504.90 g/mol
Exact Mass504.13
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cnc1Cl
InChIInChI=1S/C23H20ClF3N6O2/c1-2-35-18-8-14(10-30-20(18)24)11-33-12-17(19(32-33)23(25,26)27)22(34)31-9-13-3-4-16-15(7-13)5-6-29-21(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,31,34)
InChIKeyGIYBKPYBWPNICY-UHFFFAOYSA-N
XLogP4.46
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610214
US9533987, example 66
CID 135120937
US9533987, example 72
CID 135120939
US9533987, example 80
CID 135120941
US9533987, example 92
CID 135120943
US9533987, example 93
CID 86343476
US9533987, example 94
CID 86343664
US9533987, example 25
CID 86345118
1-(6-Ethoxy-pyridin-3-ylmethyl)-3-phenyl-1H-pyrazole-4-carboxylic acid (1-amino-isoquinolin-6-ylmethyl)-amide
CID 121291114

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 135120940) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cnc1Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GIYBKPYBWPNICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-2-35-18-8-14(10-30-20(18)24)11-33-12-17(19(32-33)23(25,26)27)22(34)31-9-13-3-4-16-15(7-13)5-6-29-21(16)28/h3-8,10,12H,2,9,11H2,1H3,(H2,28,29)(H,31,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 504.90 g/mol, XLogP of 4.46, 7 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]-1-[(6-chloro-5-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135120940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).