4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide

C31H33FN6O5 — CID 126842927

IUPAC4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(C(=O)NCCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C31H33FN6O5/c1-21-28(31(41)38(36(21)2)23-7-4-3-5-8-23)30(40)35-22-9-10-27(25(32)19-22)43-24-11-13-33-26(20-24)29(39)34-12-6-14-37-15-17-42-18-16-37/h3-5,7-11,13,19-20H,6,12,14-18H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyAFULKBCSARRLGA-UHFFFAOYSA-N
MW588.64 g/mol
LogP3.52
Rot. Bonds10

About 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide

4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide (PubChem CID 126842927) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
PubChem CID126842927
Molecular FormulaC31H33FN6O5
Molecular Weight588.64 g/mol
Exact Mass588.25
IUPAC Name4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(C(=O)NCCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C31H33FN6O5/c1-21-28(31(41)38(36(21)2)23-7-4-3-5-8-23)30(40)35-22-9-10-27(25(32)19-22)43-24-11-13-33-26(20-24)29(39)34-12-6-14-37-15-17-42-18-16-37/h3-5,7-11,13,19-20H,6,12,14-18H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyAFULKBCSARRLGA-UHFFFAOYSA-N
XLogP3.52
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide (CID 126842927) is 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(C(=O)NCCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
The InChIKey is AFULKBCSARRLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5/c1-21-28(31(41)38(36(21)2)23-7-4-3-5-8-23)30(40)35-22-9-10-27(25(32)19-22)43-24-11-13-33-26(20-24)29(39)34-12-6-14-37-15-17-42-18-16-37/h3-5,7-11,13,19-20H,6,12,14-18H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide?
4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 126842927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).