7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C19H23F2N3O2S2 — CID 123191601

IUPAC7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESNC(=O)C1CC2(CN1C(=O)CC(N)C1CCc3cc(F)c(F)cc31)SCCS2
InChIInChI=1S/C19H23F2N3O2S2/c20-13-5-10-1-2-11(12(10)6-14(13)21)15(22)7-17(25)24-9-19(27-3-4-28-19)8-16(24)18(23)26/h5-6,11,15-16H,1-4,7-9,22H2,(H2,23,26)
InChIKeyMGJHRZXLWKMKIJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.97
Rot. Bonds4

About 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 123191601) has the molecular formula C19H23F2N3O2S2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID123191601
Molecular FormulaC19H23F2N3O2S2
Molecular Weight427.54 g/mol
Exact Mass427.12
IUPAC Name7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESNC(=O)C1CC2(CN1C(=O)CC(N)C1CCc3cc(F)c(F)cc31)SCCS2
InChIInChI=1S/C19H23F2N3O2S2/c20-13-5-10-1-2-11(12(10)6-14(13)21)15(22)7-17(25)24-9-19(27-3-4-28-19)8-16(24)18(23)26/h5-6,11,15-16H,1-4,7-9,22H2,(H2,23,26)
InChIKeyMGJHRZXLWKMKIJ-UHFFFAOYSA-N
XLogP1.97
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 123191601) is 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is NC(=O)C1CC2(CN1C(=O)CC(N)C1CCc3cc(F)c(F)cc31)SCCS2.
What is the InChIKey of 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is MGJHRZXLWKMKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2S2/c20-13-5-10-1-2-11(12(10)6-14(13)21)15(22)7-17(25)24-9-19(27-3-4-28-19)8-16(24)18(23)26/h5-6,11,15-16H,1-4,7-9,22H2,(H2,23,26).
What are the key properties of 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 427.54 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 123191601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).