N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide

C27H23FN6O2 — CID 135120934

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cnn(Cc4ccc(COc5cccc(F)n5)cc4)c3)ccc12
InChIInChI=1S/C27H23FN6O2/c28-24-2-1-3-25(33-24)36-17-19-6-4-18(5-7-19)15-34-16-22(14-32-34)27(35)31-13-20-8-9-23-21(12-20)10-11-30-26(23)29/h1-12,14,16H,13,15,17H2,(H2,29,30)(H,31,35)
InChIKeyAYJARRSFXGHJFS-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.10
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 135120934) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID135120934
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cnn(Cc4ccc(COc5cccc(F)n5)cc4)c3)ccc12
InChIInChI=1S/C27H23FN6O2/c28-24-2-1-3-25(33-24)36-17-19-6-4-18(5-7-19)15-34-16-22(14-32-34)27(35)31-13-20-8-9-23-21(12-20)10-11-30-26(23)29/h1-12,14,16H,13,15,17H2,(H2,29,30)(H,31,35)
InChIKeyAYJARRSFXGHJFS-UHFFFAOYSA-N
XLogP4.10
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide (CID 135120934) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cnn(Cc4ccc(COc5cccc(F)n5)cc4)c3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is AYJARRSFXGHJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c28-24-2-1-3-25(33-24)36-17-19-6-4-18(5-7-19)15-34-16-22(14-32-34)27(35)31-13-20-8-9-23-21(12-20)10-11-30-26(23)29/h1-12,14,16H,13,15,17H2,(H2,29,30)(H,31,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 4.10, 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]-1-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135120934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).