3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

C24H31F3N6 — CID 178040524

IUPAC3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.[H]/N=C/c1c(NC)ccnc1N
InChIInChI=1S/C17H21F3N2.C7H10N4/c1-3-7-13(11-14(8-4-2)17(18,19)20)16-12-15-9-5-6-10-22(15)21-16;1-10-6-2-3-11-7(9)5(6)4-8/h3,7-8,11-12H,4-6,9-10H2,1-2H3;2-4,8H,1H3,(H3,9,10,11)/b7-3-,13-11+,14-8-;8-4+
InChIKeyKQCHINXCXFFSPQ-BNOAGUOZSA-N
MW460.55 g/mol
LogP5.78
Rot. Bonds6

About 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 178040524) has the molecular formula C24H31F3N6 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
PubChem CID178040524
Molecular FormulaC24H31F3N6
Molecular Weight460.55 g/mol
Exact Mass460.26
IUPAC Name3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.[H]/N=C/c1c(NC)ccnc1N
InChIInChI=1S/C17H21F3N2.C7H10N4/c1-3-7-13(11-14(8-4-2)17(18,19)20)16-12-15-9-5-6-10-22(15)21-16;1-10-6-2-3-11-7(9)5(6)4-8/h3,7-8,11-12H,4-6,9-10H2,1-2H3;2-4,8H,1H3,(H3,9,10,11)/b7-3-,13-11+,14-8-;8-4+
InChIKeyKQCHINXCXFFSPQ-BNOAGUOZSA-N
XLogP5.78
TPSA92.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The IUPAC name of 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 178040524) is 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.
What is the SMILES notation for 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The canonical SMILES for 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.[H]/N=C/c1c(NC)ccnc1N.
What is the InChIKey of 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The InChIKey is KQCHINXCXFFSPQ-BNOAGUOZSA-N. The full InChI is InChI=1S/C17H21F3N2.C7H10N4/c1-3-7-13(11-14(8-4-2)17(18,19)20)16-12-15-9-5-6-10-22(15)21-16;1-10-6-2-3-11-7(9)5(6)4-8/h3,7-8,11-12H,4-6,9-10H2,1-2H3;2-4,8H,1H3,(H3,9,10,11)/b7-3-,13-11+,14-8-;8-4+.
What are the key properties of 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 460.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-4-N-methylpyridine-2,4-diamine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 178040524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).