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

C33H36FN9O3 — CID 126842933

About N-[3-fluoro-4-[[2-[4-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 126842933) has the molecular formula C33H36FN9O3 and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[4-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 126842933
• Molecular Formula: C33H36FN9O3
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.29
• IUPAC Name: N-[3-fluoro-4-[[2-[4-[3-(4-methylpiperazin-1-yl)propyl]-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(-c4nncn4CCCN4CCN(C)CC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C33H36FN9O3/c1-23-30(33(45)43(40(23)3)25-8-5-4-6-9-25)32(44)37-24-10-11-29(27(34)20-24)46-26-12-13-35-28(21-26)31-38-36-22-42(31)15-7-14-41-18-16-39(2)17-19-41/h4-6,8-13,20-22H,7,14-19H2,1-3H3,(H,37,44)
• InChIKey: RPQMDMNGSVDNRE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	3.96
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-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 126842933) is N-[3-fluoro-4-[[2-[4-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-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(-c4nncn4CCCN4CCN(C)CC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is RPQMDMNGSVDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O3/c1-23-30(33(45)43(40(23)3)25-8-5-4-6-9-25)32(44)37-24-10-11-29(27(34)20-24)46-26-12-13-35-28(21-26)31-38-36-22-42(31)15-7-14-41-18-16-39(2)17-19-41/h4-6,8-13,20-22H,7,14-19H2,1-3H3,(H,37,44).

What are the key properties of N-[3-fluoro-4-[[2-[4-[3-(4-methylpiperazin-1-yl)propyl]-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-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 625.71 g/mol, XLogP of 3.96, 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-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 126842933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).