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

C30H31FN6O5 — CID 126842929

IUPAC4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H31FN6O5/c1-20-27(30(40)37(35(20)2)22-6-4-3-5-7-22)29(39)34-21-8-9-26(24(31)18-21)42-23-10-11-32-25(19-23)28(38)33-12-13-36-14-16-41-17-15-36/h3-11,18-19H,12-17H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyWZSFRCWKHKFQMG-UHFFFAOYSA-N
MW574.61 g/mol
LogP3.13
Rot. Bonds9

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

4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 126842929) has the molecular formula C30H31FN6O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
PubChem CID126842929
Molecular FormulaC30H31FN6O5
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H31FN6O5/c1-20-27(30(40)37(35(20)2)22-6-4-3-5-7-22)29(39)34-21-8-9-26(24(31)18-21)42-23-10-11-32-25(19-23)28(38)33-12-13-36-14-16-41-17-15-36/h3-11,18-19H,12-17H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyWZSFRCWKHKFQMG-UHFFFAOYSA-N
XLogP3.13
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 126842929) is 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(C(=O)NCCN4CCOCC4)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-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The InChIKey is WZSFRCWKHKFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O5/c1-20-27(30(40)37(35(20)2)22-6-4-3-5-7-22)29(39)34-21-8-9-26(24(31)18-21)42-23-10-11-32-25(19-23)28(38)33-12-13-36-14-16-41-17-15-36/h3-11,18-19H,12-17H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of 4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 574.61 g/mol, XLogP of 3.13, 9 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-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 126842929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).