5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine

C30H37F2N5 — CID 145301977

IUPAC5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine
SMILESC=C1C(C)=C(/C=C(C)/C(C)=C/c2nc(C)[nH]c2C)C(F)(F)/C1=C/C(=C)c1cnc(NCC2(CC)CC2)[nH]1
InChIInChI=1S/C30H37F2N5/c1-9-29(10-11-29)16-34-28-33-15-27(37-28)19(4)13-25-21(6)20(5)24(30(25,31)32)12-17(2)18(3)14-26-22(7)35-23(8)36-26/h12-15H,4,6,9-11,16H2,1-3,5,7-8H3,(H,35,36)(H2,33,34,37)/b17-12+,18-14+,25-13+
InChIKeyXJXGMESUZLXVNW-IVIPREETSA-N
MW505.66 g/mol
LogP7.86
Rot. Bonds9

About 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine

5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine (PubChem CID 145301977) has the molecular formula C30H37F2N5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine.

Molecular Properties

Compound Name5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine
PubChem CID145301977
Molecular FormulaC30H37F2N5
Molecular Weight505.66 g/mol
Exact Mass505.30
IUPAC Name5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine
SMILESC=C1C(C)=C(/C=C(C)/C(C)=C/c2nc(C)[nH]c2C)C(F)(F)/C1=C/C(=C)c1cnc(NCC2(CC)CC2)[nH]1
InChIInChI=1S/C30H37F2N5/c1-9-29(10-11-29)16-34-28-33-15-27(37-28)19(4)13-25-21(6)20(5)24(30(25,31)32)12-17(2)18(3)14-26-22(7)35-23(8)36-26/h12-15H,4,6,9-11,16H2,1-3,5,7-8H3,(H,35,36)(H2,33,34,37)/b17-12+,18-14+,25-13+
InChIKeyXJXGMESUZLXVNW-IVIPREETSA-N
XLogP7.86
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine?
The IUPAC name of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine (CID 145301977) is 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine.
What is the SMILES notation for 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine?
The canonical SMILES for 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine is C=C1C(C)=C(/C=C(C)/C(C)=C/c2nc(C)[nH]c2C)C(F)(F)/C1=C/C(=C)c1cnc(NCC2(CC)CC2)[nH]1.
What is the InChIKey of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine?
The InChIKey is XJXGMESUZLXVNW-IVIPREETSA-N. The full InChI is InChI=1S/C30H37F2N5/c1-9-29(10-11-29)16-34-28-33-15-27(37-28)19(4)13-25-21(6)20(5)24(30(25,31)32)12-17(2)18(3)14-26-22(7)35-23(8)36-26/h12-15H,4,6,9-11,16H2,1-3,5,7-8H3,(H,35,36)(H2,33,34,37)/b17-12+,18-14+,25-13+.
What are the key properties of 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine?
5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine has a molecular weight of 505.66 g/mol, XLogP of 7.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-3-[3-[(1E,3E)-4-(2,5-dimethyl-1H-imidazol-4-yl)-2,3-dimethylbuta-1,3-dienyl]-2,2-difluoro-4-methyl-5-methylidenecyclopent-3-en-1-ylidene]prop-1-en-2-yl]-N-[(1-ethylcyclopropyl)methyl]-1H-imidazol-2-amine is sourced from PubChem (CID 145301977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).