5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide

C35H58F3N5O3 — CID 171492869

IUPAC5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide
SMILESCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CCC)C(=O)CC.CCCOC.Cc1ccc(C2CN2)cn1
InChIInChI=1S/C12H15F3N2O.C11H23NO.C8H10N2.C4H10O/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-4-7-8-10-12(9-5-2)11(13)6-3;1-6-2-3-7(4-9-6)8-5-10-8;1-3-4-5-2/h6-7H,3-5H2,1-2H3,(H,17,18);4-10H2,1-3H3;2-4,8,10H,5H2,1H3;3-4H2,1-2H3
InChIKeyPKDUJNGKZANORB-UHFFFAOYSA-N
MW653.88 g/mol
LogP7.77
Rot. Bonds12

About 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide

5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide (PubChem CID 171492869) has the molecular formula C35H58F3N5O3 and a molecular weight of 653.88 g/mol. Its IUPAC name is 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide.

Molecular Properties

Compound Name5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide
PubChem CID171492869
Molecular FormulaC35H58F3N5O3
Molecular Weight653.88 g/mol
Exact Mass653.45
IUPAC Name5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide
SMILESCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CCC)C(=O)CC.CCCOC.Cc1ccc(C2CN2)cn1
InChIInChI=1S/C12H15F3N2O.C11H23NO.C8H10N2.C4H10O/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-4-7-8-10-12(9-5-2)11(13)6-3;1-6-2-3-7(4-9-6)8-5-10-8;1-3-4-5-2/h6-7H,3-5H2,1-2H3,(H,17,18);4-10H2,1-3H3;2-4,8,10H,5H2,1H3;3-4H2,1-2H3
InChIKeyPKDUJNGKZANORB-UHFFFAOYSA-N
XLogP7.77
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
CID 130390081
N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyridazine-5-carboxamide
CID 138637528
N-(1-hydroxypropan-2-yl)-6-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyridazine-5-carboxamide
CID 138637529
(Z)-3-[7-[5,6-bis(ethenyl)-3-pyridinyl]azecin-3-yl]-N-[(Z)-pent-3-en-2-yl]prop-2-enamide;3-(dimethylamino)-1-[4-[(2Z)-3-(trifluoromethyl)penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 144127524
(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
CID 144590296
N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[6-(trifluoromethyl)pyridin-3-yl]-1H-pyridazine-5-carboxamide
CID 153406701
N-(1-hydroxypropan-2-yl)-6-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyridazine-5-carboxamide
CID 155090767
2-[6-oxo-3-[6-(2,2,2-trifluoroethyl)-3-pyridinyl]pyridazin-1-yl]-N-propan-2-ylacetamide
CID 156486165
3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide
CID 164106512
N-[(Z)-2-[5-[5-(1-amino-2,2,2-trifluoroethyl)-2-pyridinyl]-4-fluoro-2-methylphenyl]ethenyl]-N-pentylformamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118298
(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide
CID 170267645
7-[(2R)-butan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-3-methyl-N-pentyl-3-propoxy-N-propylpent-1-en-2-amine;6-methylpyridine-3-carbonitrile;uranium
CID 171492702

Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide?
The IUPAC name of 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide (CID 171492869) is 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide.
What is the SMILES notation for 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide?
The canonical SMILES for 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide is CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CCC)C(=O)CC.CCCOC.Cc1ccc(C2CN2)cn1.
What is the InChIKey of 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide?
The InChIKey is PKDUJNGKZANORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.C11H23NO.C8H10N2.C4H10O/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-4-7-8-10-12(9-5-2)11(13)6-3;1-6-2-3-7(4-9-6)8-5-10-8;1-3-4-5-2/h6-7H,3-5H2,1-2H3,(H,17,18);4-10H2,1-3H3;2-4,8,10H,5H2,1H3;3-4H2,1-2H3.
What are the key properties of 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide?
5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide has a molecular weight of 653.88 g/mol, XLogP of 7.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171492869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).