3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol

C20H23F2N5S2 — CID 177156770

IUPAC3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
SMILESC/C=N/c1c(C)cc(-c2c(F)cn3nc(N)nc(C(CC)C(C)(S)S)c23)cc1F
InChIInChI=1S/C20H23F2N5S2/c1-5-12(20(4,28)29)17-18-15(14(22)9-27(18)26-19(23)25-17)11-7-10(3)16(24-6-2)13(21)8-11/h6-9,12,28-29H,5H2,1-4H3,(H2,23,26)/b24-6+
InChIKeyQDLUVAVLGZLTBL-GFXGDVFHSA-N
MW435.57 g/mol
LogP5.36
Rot. Bonds5

About 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol

3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol (PubChem CID 177156770) has the molecular formula C20H23F2N5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol.

Molecular Properties

Compound Name3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
PubChem CID177156770
Molecular FormulaC20H23F2N5S2
Molecular Weight435.57 g/mol
Exact Mass435.14
IUPAC Name3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol
SMILESC/C=N/c1c(C)cc(-c2c(F)cn3nc(N)nc(C(CC)C(C)(S)S)c23)cc1F
InChIInChI=1S/C20H23F2N5S2/c1-5-12(20(4,28)29)17-18-15(14(22)9-27(18)26-19(23)25-17)11-7-10(3)16(24-6-2)13(21)8-11/h6-9,12,28-29H,5H2,1-4H3,(H2,23,26)/b24-6+
InChIKeyQDLUVAVLGZLTBL-GFXGDVFHSA-N
XLogP5.36
TPSA68.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
The IUPAC name of 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol (CID 177156770) is 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol.
What is the SMILES notation for 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
The canonical SMILES for 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol is C/C=N/c1c(C)cc(-c2c(F)cn3nc(N)nc(C(CC)C(C)(S)S)c23)cc1F.
What is the InChIKey of 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
The InChIKey is QDLUVAVLGZLTBL-GFXGDVFHSA-N. The full InChI is InChI=1S/C20H23F2N5S2/c1-5-12(20(4,28)29)17-18-15(14(22)9-27(18)26-19(23)25-17)11-7-10(3)16(24-6-2)13(21)8-11/h6-9,12,28-29H,5H2,1-4H3,(H2,23,26)/b24-6+.
What are the key properties of 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol?
3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol has a molecular weight of 435.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[4-(ethylideneamino)-3-fluoro-5-methylphenyl]-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]pentane-2,2-dithiol is sourced from PubChem (CID 177156770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).