5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide

C25H21Cl2FN6O2 — CID 126963175

IUPAC5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide
SMILESCNCCNC(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H21Cl2FN6O2/c1-29-9-10-30-25(36)22-13-23(34(33-22)16-5-3-2-4-6-16)32-24(35)18-11-17(19(26)12-20(18)27)21-8-7-15(28)14-31-21/h2-8,11-14,29H,9-10H2,1H3,(H,30,36)(H,32,35)
InChIKeyHYGAYMHYKNFYSL-UHFFFAOYSA-N
MW527.39 g/mol
LogP4.58
Rot. Bonds8

About 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963175) has the molecular formula C25H21Cl2FN6O2 and a molecular weight of 527.39 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126963175
Molecular FormulaC25H21Cl2FN6O2
Molecular Weight527.39 g/mol
Exact Mass526.11
IUPAC Name5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide
SMILESCNCCNC(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H21Cl2FN6O2/c1-29-9-10-30-25(36)22-13-23(34(33-22)16-5-3-2-4-6-16)32-24(35)18-11-17(19(26)12-20(18)27)21-8-7-15(28)14-31-21/h2-8,11-14,29H,9-10H2,1H3,(H,30,36)(H,32,35)
InChIKeyHYGAYMHYKNFYSL-UHFFFAOYSA-N
XLogP4.58
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963182
N-(azetidin-3-yl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963176
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962888
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 126962878
N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963184
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126962923
5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
CID 134152229
N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962840
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126962679
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3-fluorooxetan-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962652
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrimidin-4-ylmethyl)pyrazole-3-carboxamide
CID 126963050
2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
CID 118497020

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide (CID 126963175) is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide is CNCCNC(=O)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is HYGAYMHYKNFYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN6O2/c1-29-9-10-30-25(36)22-13-23(34(33-22)16-5-3-2-4-6-16)32-24(35)18-11-17(19(26)12-20(18)27)21-8-7-15(28)14-31-21/h2-8,11-14,29H,9-10H2,1H3,(H,30,36)(H,32,35).
What are the key properties of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide?
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 527.39 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).