5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C30H44F3N6O2+ — CID 171492942

IUPAC5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCCCC1C[N+]1(C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(CC)CC.Cc1ccc(C2CN2)cn1
InChIInChI=1S/C22H33F3N4O2.C8H10N2/c1-4-7-8-15-13-29(15,14(5-2)6-3)18(30)11-12-26-17-10-9-16-19(22(23,24)25)21(31)28-27-20(16)17;1-6-2-3-7(4-9-6)8-5-10-8/h14-15,17,26H,4-13H2,1-3H3;2-4,8,10H,5H2,1H3/p+1
InChIKeyAWIADUAYTPMMEQ-UHFFFAOYSA-O
MW577.72 g/mol
LogP4.89
Rot. Bonds11

About 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492942) has the molecular formula C30H44F3N6O2+ and a molecular weight of 577.72 g/mol. Its IUPAC name is 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492942
Molecular FormulaC30H44F3N6O2+
Molecular Weight577.72 g/mol
Exact Mass577.35
IUPAC Name5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCCCC1C[N+]1(C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(CC)CC.Cc1ccc(C2CN2)cn1
InChIInChI=1S/C22H33F3N4O2.C8H10N2/c1-4-7-8-15-13-29(15,14(5-2)6-3)18(30)11-12-26-17-10-9-16-19(22(23,24)25)21(31)28-27-20(16)17;1-6-2-3-7(4-9-6)8-5-10-8/h14-15,17,26H,4-13H2,1-3H3;2-4,8,10H,5H2,1H3/p+1
InChIKeyAWIADUAYTPMMEQ-UHFFFAOYSA-O
XLogP4.89
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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N-[(3,5-difluorophenyl)methyl]-6-oxo-3-pyridin-4-yl-1H-pyridazine-5-carboxamide
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N-[1-(4-fluorophenyl)ethyl]-6-oxo-3-pyridin-4-yl-1H-pyridazine-5-carboxamide
CID 59018073
2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide
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CID 138637528
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CID 138637529
N-(2-hydroxyethyl)-6-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyridazine-5-carboxamide
CID 142410930
N-[(3R)-1-[2-amino-1-(6-fluorocyclohexa-1,5-dien-1-yl)-2-oxoethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,6-dihydro-1H-indazole-5-carboxamide
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(2E,4Z)-N-[4-[ethyl-[(6-methyl-3-pyridinyl)methyl]amino]butan-2-yl]-5-fluoro-2-methyl-4-(4-methyl-3,4-dihydropyridin-3-yl)hepta-2,4,6-trienamide
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Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492942) is 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CCCCC1C[N+]1(C(=O)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F)C(CC)CC.Cc1ccc(C2CN2)cn1.
What is the InChIKey of 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is AWIADUAYTPMMEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33F3N4O2.C8H10N2/c1-4-7-8-15-13-29(15,14(5-2)6-3)18(30)11-12-26-17-10-9-16-19(22(23,24)25)21(31)28-27-20(16)17;1-6-2-3-7(4-9-6)8-5-10-8/h14-15,17,26H,4-13H2,1-3H3;2-4,8,10H,5H2,1H3/p+1.
What are the key properties of 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 577.72 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-2-yl)-2-methylpyridine;7-[[3-(2-butyl-1-pentan-3-ylaziridin-1-ium-1-yl)-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).