1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C24H34F3N9 — CID 178000739

IUPAC1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESC/N=N/c1ccc(-c2ccn3nc(NCC4CCN(C)C[C@@H]4F)nc(NC)c23)nc1C.CCC(F)F
InChIInChI=1S/C21H28FN9.C3H6F2/c1-13-17(28-24-3)5-6-18(26-13)15-8-10-31-19(15)20(23-2)27-21(29-31)25-11-14-7-9-30(4)12-16(14)22;1-2-3(4)5/h5-6,8,10,14,16H,7,9,11-12H2,1-4H3,(H2,23,25,27,29);3H,2H2,1H3/b28-24+;/t14?,16-;/m0./s1
InChIKeyIHFLGEHKPNNTPS-ZZTAVTDUSA-N
MW505.59 g/mol
LogP5.22
Rot. Bonds7

About 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178000739) has the molecular formula C24H34F3N9 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178000739
Molecular FormulaC24H34F3N9
Molecular Weight505.59 g/mol
Exact Mass505.29
IUPAC Name1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESC/N=N/c1ccc(-c2ccn3nc(NCC4CCN(C)C[C@@H]4F)nc(NC)c23)nc1C.CCC(F)F
InChIInChI=1S/C21H28FN9.C3H6F2/c1-13-17(28-24-3)5-6-18(26-13)15-8-10-31-19(15)20(23-2)27-21(29-31)25-11-14-7-9-30(4)12-16(14)22;1-2-3(4)5/h5-6,8,10,14,16H,7,9,11-12H2,1-4H3,(H2,23,25,27,29);3H,2H2,1H3/b28-24+;/t14?,16-;/m0./s1
InChIKeyIHFLGEHKPNNTPS-ZZTAVTDUSA-N
XLogP5.22
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane
CID 178001196
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
1,1-difluoropropane;[[2-[[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methanetriol
CID 178000931
1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551148
2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551011
4-N-ethyl-2-N-methyl-5-[6-methyl-5-(propan-2-yldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001138
2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000689
6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane
CID 178001387
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
1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 178001363
4-(2,2-dimethylpropyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156225
1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001088

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178000739) is 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is C/N=N/c1ccc(-c2ccn3nc(NCC4CCN(C)C[C@@H]4F)nc(NC)c23)nc1C.CCC(F)F.
What is the InChIKey of 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is IHFLGEHKPNNTPS-ZZTAVTDUSA-N. The full InChI is InChI=1S/C21H28FN9.C3H6F2/c1-13-17(28-24-3)5-6-18(26-13)15-8-10-31-19(15)20(23-2)27-21(29-31)25-11-14-7-9-30(4)12-16(14)22;1-2-3(4)5/h5-6,8,10,14,16H,7,9,11-12H2,1-4H3,(H2,23,25,27,29);3H,2H2,1H3/b28-24+;/t14?,16-;/m0./s1.
What are the key properties of 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 505.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;2-N-[[(3R)-3-fluoro-1-methylpiperidin-4-yl]methyl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178000739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).