1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C25H36F4N8 — CID 171550886

IUPAC1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC(F)F.CCN1CCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc(N=C(C)C)c(C)n3)c12
InChIInChI=1S/C16H19N7.C6H11F2N.C3H6F2/c1-9(2)19-12-5-6-13(20-10(12)3)11-7-8-23-14(11)15(18-4)21-16(17)22-23;1-2-9-4-3-6(7,8)5-9;1-2-3(4)5/h5-8H,1-4H3,(H3,17,18,21,22);2-5H2,1H3;3H,2H2,1H3
InChIKeyPJAMOTCGJCQKED-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.84
Rot. Bonds5

About 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171550886) has the molecular formula C25H36F4N8 and a molecular weight of 524.61 g/mol. Its IUPAC name is 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171550886
Molecular FormulaC25H36F4N8
Molecular Weight524.61 g/mol
Exact Mass524.30
IUPAC Name1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC(F)F.CCN1CCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc(N=C(C)C)c(C)n3)c12
InChIInChI=1S/C16H19N7.C6H11F2N.C3H6F2/c1-9(2)19-12-5-6-13(20-10(12)3)11-7-8-23-14(11)15(18-4)21-16(17)22-23;1-2-9-4-3-6(7,8)5-9;1-2-3(4)5/h5-8H,1-4H3,(H3,17,18,21,22);2-5H2,1H3;3H,2H2,1H3
InChIKeyPJAMOTCGJCQKED-UHFFFAOYSA-N
XLogP5.84
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

4-N-methyl-5-[6-methyl-5-(3-methylpentan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550849
ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551716
1-(2-cyclopropylethyl)-1-methylcyclohexane;1,1-difluoropropane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552312
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-ethyl-3,3-difluoropyrrolidine
CID 171550892
5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
CID 171551584
1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001132
1,1-difluoropropane;4-(dimethylamino)butanal;2-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551567
5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine
CID 178000980
3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane
CID 178000949
1-ethyl-3,3-difluoropiperidine;5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552277
5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000930
1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane
CID 178001072

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171550886) is 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CCC(F)F.CCN1CCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc(N=C(C)C)c(C)n3)c12.
What is the InChIKey of 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is PJAMOTCGJCQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.C6H11F2N.C3H6F2/c1-9(2)19-12-5-6-13(20-10(12)3)11-7-8-23-14(11)15(18-4)21-16(17)22-23;1-2-9-4-3-6(7,8)5-9;1-2-3(4)5/h5-8H,1-4H3,(H3,17,18,21,22);2-5H2,1H3;3H,2H2,1H3.
What are the key properties of 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 524.61 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171550886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).