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

C26H17Cl2FN6O3 — CID 126962875

IUPAC5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCc1ccon1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H17Cl2FN6O3/c27-20-11-21(28)19(10-18(20)22-7-6-15(29)13-30-22)25(36)32-24-12-23(26(37)31-14-16-8-9-38-34-16)33-35(24)17-4-2-1-3-5-17/h1-13H,14H2,(H,31,37)(H,32,36)
InChIKeyPAFSNJWNKLDDQS-UHFFFAOYSA-N
MW551.37 g/mol
LogP5.55
Rot. Bonds7

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

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962875) has the molecular formula C26H17Cl2FN6O3 and a molecular weight of 551.37 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID126962875
Molecular FormulaC26H17Cl2FN6O3
Molecular Weight551.37 g/mol
Exact Mass550.07
IUPAC Name5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCc1ccon1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H17Cl2FN6O3/c27-20-11-21(28)19(10-18(20)22-7-6-15(29)13-30-22)25(36)32-24-12-23(26(37)31-14-16-8-9-38-34-16)33-35(24)17-4-2-1-3-5-17/h1-13H,14H2,(H,31,37)(H,32,36)
InChIKeyPAFSNJWNKLDDQS-UHFFFAOYSA-N
XLogP5.55
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.37
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-aminoethyl)-5-(2,4-dichloro-5-(pyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497050
5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 118497157
N-[(2-amino-4-pyridinyl)methyl]-5-[[2,4-dichloro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 155549730
WO2022098970, Example 330
CID 163291913
WO2022098970, Example 302
CID 163292176
5-{[2,4-dichloro-5-(3-fluoropyridin-2-yl)benzoyl]amino}-N-[1-(methylcarbamoyl)cyclopropyl]-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497057
N-(2-aminoethyl)-5-(2-chloro-5-(3-fluoropyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497081
5-(2,4-dichloro-5-(5-fluoropyridin-2-yl)benzamido)-N-(2-hydroxyethyl)-1-phenyl-1H-Pyrazole-3-carboxamide
CID 118497102
5-[[2-chloro-5-(3-fluoropyridin-2-yl)benzoyl]amino]-N-(4,4-difluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 118497105
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
CID 118497127
N-((1H-pyrazol-4-yl)methyl)-5-(2,4-dichloro-5-(pyridin-2-yl)benzamido)-1-phenyl-1H-Pyrazole-3-carboxamide
CID 118497139
N-((1H-1,2,3-triazol-5-yl)methyl)-5-(2,4-dichloro-5-(5-fluoropyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497150

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide (CID 126962875) is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCc1ccon1)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-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is PAFSNJWNKLDDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2FN6O3/c27-20-11-21(28)19(10-18(20)22-7-6-15(29)13-30-22)25(36)32-24-12-23(26(37)31-14-16-8-9-38-34-16)33-35(24)17-4-2-1-3-5-17/h1-13H,14H2,(H,31,37)(H,32,36).
What are the key properties of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 551.37 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).