1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol

C32H47F2N7S2 — CID 170643036

IUPAC1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
SMILESCCC(F)F.CCC(c1nc(NC2CCN(C3(C)CCC3)CC2)nn2ccc(-c3ccc(/N=N/C)c(C)c3)c12)C(C)(S)S
InChIInChI=1S/C29H41N7S2.C3H6F2/c1-6-23(29(4,37)38)25-26-22(20-8-9-24(33-30-5)19(2)18-20)12-17-36(26)34-27(32-25)31-21-10-15-35(16-11-21)28(3)13-7-14-28;1-2-3(4)5/h8-9,12,17-18,21,23,37-38H,6-7,10-11,13-16H2,1-5H3,(H,31,34);3H,2H2,1H3/b33-30+;
InChIKeyLNIRSQCBYUSJMD-GIKWFPBXSA-N
MW631.91 g/mol
LogP8.97
Rot. Bonds9

About 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol

1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol (PubChem CID 170643036) has the molecular formula C32H47F2N7S2 and a molecular weight of 631.91 g/mol. Its IUPAC name is 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol.

Molecular Properties

Compound Name1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
PubChem CID170643036
Molecular FormulaC32H47F2N7S2
Molecular Weight631.91 g/mol
Exact Mass631.33
IUPAC Name1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
SMILESCCC(F)F.CCC(c1nc(NC2CCN(C3(C)CCC3)CC2)nn2ccc(-c3ccc(/N=N/C)c(C)c3)c12)C(C)(S)S
InChIInChI=1S/C29H41N7S2.C3H6F2/c1-6-23(29(4,37)38)25-26-22(20-8-9-24(33-30-5)19(2)18-20)12-17-36(26)34-27(32-25)31-21-10-15-35(16-11-21)28(3)13-7-14-28;1-2-3(4)5/h8-9,12,17-18,21,23,37-38H,6-7,10-11,13-16H2,1-5H3,(H,31,34);3H,2H2,1H3/b33-30+;
InChIKeyLNIRSQCBYUSJMD-GIKWFPBXSA-N
XLogP8.97
TPSA70.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.91
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol 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
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
N-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,3-difluoro-2-methylpropane
CID 177156240
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643237
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
N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane
CID 170642924
butane;ethane;5-[3-methyl-4-(propan-2-ylideneamino)phenyl]-2-(spiro[3.5]nonan-7-ylamino)pyrrolo[2,1-f][1,2,4]triazine-4-carbonitrile
CID 170642708
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
[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 177156199
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552154
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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
The IUPAC name of 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol (CID 170643036) is 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol.
What is the SMILES notation for 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
The canonical SMILES for 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol is CCC(F)F.CCC(c1nc(NC2CCN(C3(C)CCC3)CC2)nn2ccc(-c3ccc(/N=N/C)c(C)c3)c12)C(C)(S)S.
What is the InChIKey of 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
The InChIKey is LNIRSQCBYUSJMD-GIKWFPBXSA-N. The full InChI is InChI=1S/C29H41N7S2.C3H6F2/c1-6-23(29(4,37)38)25-26-22(20-8-9-24(33-30-5)19(2)18-20)12-17-36(26)34-27(32-25)31-21-10-15-35(16-11-21)28(3)13-7-14-28;1-2-3(4)5/h8-9,12,17-18,21,23,37-38H,6-7,10-11,13-16H2,1-5H3,(H,31,34);3H,2H2,1H3/b33-30+;.
What are the key properties of 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol has a molecular weight of 631.91 g/mol, XLogP of 8.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;3-[2-[[1-(1-methylcyclobutyl)piperidin-4-yl]amino]-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol is sourced from PubChem (CID 170643036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).