N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C32H33FN8O4 — CID 126842932

About N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 126842932) has the molecular formula C32H33FN8O4 and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 126842932
• Molecular Formula: C32H33FN8O4
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H33FN8O4/c1-22-29(32(43)41(38(22)2)24-7-4-3-5-8-24)31(42)36-23-9-10-28(26(33)19-23)45-25-11-12-34-27(20-25)30-37-35-21-40(30)14-6-13-39-15-17-44-18-16-39/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,36,42)
• InChIKey: JQCFDXGKRBRABG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 121.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 126842932) is N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is JQCFDXGKRBRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O4/c1-22-29(32(43)41(38(22)2)24-7-4-3-5-8-24)31(42)36-23-9-10-28(26(33)19-23)45-25-11-12-34-27(20-25)30-37-35-21-40(30)14-6-13-39-15-17-44-18-16-39/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,36,42).

What are the key properties of N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 126842932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).