3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide

C21H26F2N4O — CID 118304268

IUPAC3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)n(C)n1
InChIInChI=1S/C21H26F2N4O/c1-13-10-19(27(2)26-13)25-20(28)15-5-3-4-14(11-15)17-12-18(17)24-16-6-8-21(22,23)9-7-16/h3-5,10-11,16-18,24H,6-9,12H2,1-2H3,(H,25,28)
InChIKeyCESDBKSJGFSULP-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.00
Rot. Bonds5

About 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide

3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide (PubChem CID 118304268) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
PubChem CID118304268
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)n(C)n1
InChIInChI=1S/C21H26F2N4O/c1-13-10-19(27(2)26-13)25-20(28)15-5-3-4-14(11-15)17-12-18(17)24-16-6-8-21(22,23)9-7-16/h3-5,10-11,16-18,24H,6-9,12H2,1-2H3,(H,25,28)
InChIKeyCESDBKSJGFSULP-UHFFFAOYSA-N
XLogP4.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide (CID 118304268) is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide is Cc1cc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)n(C)n1.
What is the InChIKey of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide?
The InChIKey is CESDBKSJGFSULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-13-10-19(27(2)26-13)25-20(28)15-5-3-4-14(11-15)17-12-18(17)24-16-6-8-21(22,23)9-7-16/h3-5,10-11,16-18,24H,6-9,12H2,1-2H3,(H,25,28).
What are the key properties of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide?
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide has a molecular weight of 388.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide is sourced from PubChem (CID 118304268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).