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

C21H28Cl2F2N4O — CID 118304267

IUPAC3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
SMILESCc1cc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)n(C)n1.Cl.Cl
InChIInChI=1S/C21H26F2N4O.2ClH/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);2*1H
InChIKeyHAUCHBOUNVBJJT-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.85
Rot. Bonds5

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

3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride (PubChem CID 118304267) has the molecular formula C21H28Cl2F2N4O and a molecular weight of 461.38 g/mol. Its IUPAC name is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
PubChem CID118304267
Molecular FormulaC21H28Cl2F2N4O
Molecular Weight461.38 g/mol
Exact Mass460.16
IUPAC Name3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
SMILESCc1cc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)n(C)n1.Cl.Cl
InChIInChI=1S/C21H26F2N4O.2ClH/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);2*1H
InChIKeyHAUCHBOUNVBJJT-UHFFFAOYSA-N
XLogP4.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 118304644
N-(3,3-difluorocyclobutyl)-3-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide;hydrochloride
CID 118304120
4-[2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)thiophene-2-carboxamide
CID 118433148
N-(2,5-dimethylpyrazol-3-yl)-5-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]cyclopropyl]thiophene-3-carboxamide
CID 118433227
3-(chloromethyl)-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 43156305
5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304597
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118305160
5-[(1S,2R)-2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide;dihydrochloride
CID 118304610
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride
CID 118304196
(E)-but-2-enedioic acid;N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304676
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride?
The IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride (CID 118304267) is 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride.
What is the SMILES notation for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride?
The canonical SMILES for 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride is Cc1cc(NC(=O)c2cccc(C3CC3NC3CCC(F)(F)CC3)c2)n(C)n1.Cl.Cl.
What is the InChIKey of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride?
The InChIKey is HAUCHBOUNVBJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O.2ClH/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);2*1H.
What are the key properties of 3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride?
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride has a molecular weight of 461.38 g/mol, XLogP of 4.85, 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;dihydrochloride is sourced from PubChem (CID 118304267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).