N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide

C26H21FN6O2 — CID 135120933

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 135120933) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 135120933
• Molecular Formula: C26H21FN6O2
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide
• SMILES: Nc1nccc2cc(CNC(=O)c3cnn(Cc4cccc(Oc5ncccc5F)c4)c3)ccc12
• InChI: InChI=1S/C26H21FN6O2/c27-23-5-2-9-30-26(23)35-21-4-1-3-18(12-21)15-33-16-20(14-32-33)25(34)31-13-17-6-7-22-19(11-17)8-10-29-24(22)28/h1-12,14,16H,13,15H2,(H2,28,29)(H,31,34)
• InChIKey: VPQPBLGITAICNB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide (CID 135120933) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cnn(Cc4cccc(Oc5ncccc5F)c4)c3)ccc12.

What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is VPQPBLGITAICNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c27-23-5-2-9-30-26(23)35-21-4-1-3-18(12-21)15-33-16-20(14-32-33)25(34)31-13-17-6-7-22-19(11-17)8-10-29-24(22)28/h1-12,14,16H,13,15H2,(H2,28,29)(H,31,34).

What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide?

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 4.32, 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-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135120933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).