(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine

C21H32F2N4 — CID 154690183

IUPAC(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine
SMILESC=C1/C=C(C(F)F)\C(c2cnn(C)c2)=C/CCCC(CC)C(CC)C(N)N1
InChIInChI=1S/C21H32F2N4/c1-5-15-9-7-8-10-18(16-12-25-27(4)13-16)19(20(22)23)11-14(3)26-21(24)17(15)6-2/h10-13,15,17,20-21,26H,3,5-9,24H2,1-2,4H3/b18-10-,19-11+
InChIKeyOYIAKWLZEYRDOF-OMYAATJGSA-N
MW378.51 g/mol
LogP4.62
Rot. Bonds4

About (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine

(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine (PubChem CID 154690183) has the molecular formula C21H32F2N4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine.

Molecular Properties

Compound Name(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine
PubChem CID154690183
Molecular FormulaC21H32F2N4
Molecular Weight378.51 g/mol
Exact Mass378.26
IUPAC Name(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine
SMILESC=C1/C=C(C(F)F)\C(c2cnn(C)c2)=C/CCCC(CC)C(CC)C(N)N1
InChIInChI=1S/C21H32F2N4/c1-5-15-9-7-8-10-18(16-12-25-27(4)13-16)19(20(22)23)11-14(3)26-21(24)17(15)6-2/h10-13,15,17,20-21,26H,3,5-9,24H2,1-2,4H3/b18-10-,19-11+
InChIKeyOYIAKWLZEYRDOF-OMYAATJGSA-N
XLogP4.62
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155072852
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CID 158828485
7-(Difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline
CID 163536240
9-(1-Methylpyrazol-4-yl)-6-piperidin-3-yl-5-(trifluoromethyl)-2,3,7-triazabicyclo[6.1.1]deca-1(9),2,5,7-tetraen-4-amine
CID 163756071
1-N-[2-ethyl-6-methyl-5-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-yl]-1-N'-[1-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]ethenyl]ethene-1,1-diamine
CID 167233409
(1Z)-N'-[(4,4-difluoropiperidin-3-yl)methyl]-1-[(3E)-3-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1,4-dihydropyrazin-2-ylidene]methanediamine
CID 173470579
(1Z,3E)-2-cyclohexa-1,5-dien-1-yl-3-[1,5-dimethyl-6-methylidene-4-[(E)-2-[1-(trifluoromethyl)pyrazol-4-yl]prop-1-enyl]-3-pyridinyl]-N-ethylpenta-1,3-dien-1-amine
CID 174271438
4,4-Difluoro-5-(1-methylpyrazol-4-yl)-1,2,3,7-tetrahydroazepine;hydrochloride
CID 176308633
4-[1-(1-Cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine
CID 154520092
4,4-Difluoro-5-(1-methylpyrazol-4-yl)-1,2,3,7-tetrahydroazepine
CID 176308634
N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen
CID 143419212
N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine
CID 143756421

Frequently Asked Questions

What is the IUPAC name of (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine?
The IUPAC name of (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine (CID 154690183) is (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine.
What is the SMILES notation for (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine?
The canonical SMILES for (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine is C=C1/C=C(C(F)F)\C(c2cnn(C)c2)=C/CCCC(CC)C(CC)C(N)N1.
What is the InChIKey of (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine?
The InChIKey is OYIAKWLZEYRDOF-OMYAATJGSA-N. The full InChI is InChI=1S/C21H32F2N4/c1-5-15-9-7-8-10-18(16-12-25-27(4)13-16)19(20(22)23)11-14(3)26-21(24)17(15)6-2/h10-13,15,17,20-21,26H,3,5-9,24H2,1-2,4H3/b18-10-,19-11+.
What are the key properties of (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine?
(8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine has a molecular weight of 378.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,10E)-10-(difluoromethyl)-3,4-diethyl-12-methylidene-9-(1-methylpyrazol-4-yl)-1-azacyclododeca-8,10-dien-2-amine is sourced from PubChem (CID 154690183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).