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

C27H24Cl2FN5O2 — CID 118505229

IUPAC5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide
SMILESCC(C)(C)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H24Cl2FN5O2/c1-27(2,3)15-32-26(37)22-14-23(35(34-22)16-8-5-4-6-9-16)33-25(36)18-12-17(19(28)13-20(18)29)24-21(30)10-7-11-31-24/h4-14H,15H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyKIAQIIDWTXPHEE-UHFFFAOYSA-N
MW540.43 g/mol
LogP6.41
Rot. Bonds6

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

5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 118505229) has the molecular formula C27H24Cl2FN5O2 and a molecular weight of 540.43 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide
PubChem CID118505229
Molecular FormulaC27H24Cl2FN5O2
Molecular Weight540.43 g/mol
Exact Mass539.13
IUPAC Name5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide
SMILESCC(C)(C)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H24Cl2FN5O2/c1-27(2,3)15-32-26(37)22-14-23(35(34-22)16-8-5-4-6-9-16)33-25(36)18-12-17(19(28)13-20(18)29)24-21(30)10-7-11-31-24/h4-14H,15H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyKIAQIIDWTXPHEE-UHFFFAOYSA-N
XLogP6.41
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide (CID 118505229) is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide is CC(C)(C)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is KIAQIIDWTXPHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O2/c1-27(2,3)15-32-26(37)22-14-23(35(34-22)16-8-5-4-6-9-16)33-25(36)18-12-17(19(28)13-20(18)29)24-21(30)10-7-11-31-24/h4-14H,15H2,1-3H3,(H,32,37)(H,33,36).
What are the key properties of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide?
5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 540.43 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2,2-dimethylpropyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118505229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).