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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Related Compounds

CID 126842928
CID 126842928
CID 60196740
CID 60196740
CID 71682500
CID 71682500
CID 126842927
CID 126842927
CID 126842930
CID 126842930
CID 168282691
CID 168282691
CID 46869624
CID 46869624
CID 141503867
CID 141503867
CID 141503895
CID 141503895
CID 60196842
CID 60196842
CID 60196843
CID 60196843
CID 46835219
CID 46835219

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).