4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C31H29F3N6O4 — CID 162664821

IUPAC4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(-c2ccc(F)c(C(=O)Nc3cn[nH]c3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIInChI=1S/C31H29F3N6O4/c32-21-5-7-22(8-6-21)37-31(43)28-25(18-36-39-28)38-30(42)26-24(33)10-9-23(27(26)34)19-3-1-4-20(17-19)29(41)35-11-2-12-40-13-15-44-16-14-40/h1,3-10,17-18H,2,11-16H2,(H,35,41)(H,36,39)(H,37,43)(H,38,42)
InChIKeyYIEUCLWKZPZZLL-UHFFFAOYSA-N
MW606.61 g/mol
LogP4.45
Rot. Bonds10

About 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162664821) has the molecular formula C31H29F3N6O4 and a molecular weight of 606.61 g/mol. Its IUPAC name is 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID162664821
Molecular FormulaC31H29F3N6O4
Molecular Weight606.61 g/mol
Exact Mass606.22
IUPAC Name4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(-c2ccc(F)c(C(=O)Nc3cn[nH]c3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIInChI=1S/C31H29F3N6O4/c32-21-5-7-22(8-6-21)37-31(43)28-25(18-36-39-28)38-30(42)26-24(33)10-9-23(27(26)34)19-3-1-4-20(17-19)29(41)35-11-2-12-40-13-15-44-16-14-40/h1,3-10,17-18H,2,11-16H2,(H,35,41)(H,36,39)(H,37,43)(H,38,42)
InChIKeyYIEUCLWKZPZZLL-UHFFFAOYSA-N
XLogP4.45
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.61
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-difluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1H-pyrazole-5-carboxamide
CID 59733429
4-[(2,6-difluorobenzoyl)amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 24864079
3-fluoro-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581644
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 56951245
3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239
N-(4-fluorophenyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 59733390
6-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 121495695
4-fluoro-2-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 118913406
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
6-fluoro-N-(3-morpholin-4-ylpropyl)-2-phenylquinoline-4-carboxamide
CID 42750139

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 162664821) is 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NCCCN1CCOCC1)c1cccc(-c2ccc(F)c(C(=O)Nc3cn[nH]c3C(=O)Nc3ccc(F)cc3)c2F)c1.
What is the InChIKey of 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is YIEUCLWKZPZZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4/c32-21-5-7-22(8-6-21)37-31(43)28-25(18-36-39-28)38-30(42)26-24(33)10-9-23(27(26)34)19-3-1-4-20(17-19)29(41)35-11-2-12-40-13-15-44-16-14-40/h1,3-10,17-18H,2,11-16H2,(H,35,41)(H,36,39)(H,37,43)(H,38,42).
What are the key properties of 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 606.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-3-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162664821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).