methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H19F6N3O3S — CID 571583

IUPACmethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C20H19F6N3O3S/c1-32-17(31)14-12-5-3-2-4-6-13(12)33-16(14)29-18(19(21,22)23,20(24,25)26)28-15(30)11-7-9-27-10-8-11/h7-10,29H,2-6H2,1H3,(H,28,30)
InChIKeyHPVGIGUZMWKFIY-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.86
Rot. Bonds5

About methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 571583) has the molecular formula C20H19F6N3O3S and a molecular weight of 495.45 g/mol. Its IUPAC name is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID571583
Molecular FormulaC20H19F6N3O3S
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C20H19F6N3O3S/c1-32-17(31)14-12-5-3-2-4-6-13(12)33-16(14)29-18(19(21,22)23,20(24,25)26)28-15(30)11-7-9-27-10-8-11/h7-10,29H,2-6H2,1H3,(H,28,30)
InChIKeyHPVGIGUZMWKFIY-UHFFFAOYSA-N
XLogP4.86
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 571583) is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is HPVGIGUZMWKFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3S/c1-32-17(31)14-12-5-3-2-4-6-13(12)33-16(14)29-18(19(21,22)23,20(24,25)26)28-15(30)11-7-9-27-10-8-11/h7-10,29H,2-6H2,1H3,(H,28,30).
What are the key properties of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 571583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).