7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile

C23H25F3N7O2+ — CID 171493485

IUPAC7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile
SMILESCN(CCC(=O)N1CCN(C2=CC=C(C#N)CC#[N+]2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C23H24F3N7O2/c1-31(17-4-3-16-20(23(24,25)26)22(35)30-29-21(16)17)9-7-19(34)33-12-10-32(11-13-33)18-5-2-15(14-27)6-8-28-18/h2,5,17H,3-4,6-7,9-13H2,1H3/p+1
InChIKeyWABJMZBWSUONFT-UHFFFAOYSA-O
MW488.49 g/mol
LogP2.27
Rot. Bonds5

About 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile

7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile (PubChem CID 171493485) has the molecular formula C23H25F3N7O2+ and a molecular weight of 488.49 g/mol. Its IUPAC name is 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile.

Molecular Properties

Compound Name7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile
PubChem CID171493485
Molecular FormulaC23H25F3N7O2+
Molecular Weight488.49 g/mol
Exact Mass488.20
IUPAC Name7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile
SMILESCN(CCC(=O)N1CCN(C2=CC=C(C#N)CC#[N+]2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C23H24F3N7O2/c1-31(17-4-3-16-20(23(24,25)26)22(35)30-29-21(16)17)9-7-19(34)33-12-10-32(11-13-33)18-5-2-15(14-27)6-8-28-18/h2,5,17H,3-4,6-7,9-13H2,1H3/p+1
InChIKeyWABJMZBWSUONFT-UHFFFAOYSA-O
XLogP2.27
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile with MolForge

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Related Compounds

7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493285
(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493353

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile?
The IUPAC name of 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile (CID 171493485) is 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile.
What is the SMILES notation for 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile?
The canonical SMILES for 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile is CN(CCC(=O)N1CCN(C2=CC=C(C#N)CC#[N+]2)CC1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile?
The InChIKey is WABJMZBWSUONFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F3N7O2/c1-31(17-4-3-16-20(23(24,25)26)22(35)30-29-21(16)17)9-7-19(34)33-12-10-32(11-13-33)18-5-2-15(14-27)6-8-28-18/h2,5,17H,3-4,6-7,9-13H2,1H3/p+1.
What are the key properties of 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile?
7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile has a molecular weight of 488.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile is sourced from PubChem (CID 171493485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).