4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C23H29F2N5O4S — CID 118491941

IUPAC4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C1\CCc2cc(OCCC(F)(F)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
InChIInChI=1S/C23H29F2N5O4S/c1-2-34-28-21-6-3-17-15-19(4-5-20(17)21)33-14-9-23(24,25)8-11-29-12-13-30(35(29,31)32)18-7-10-27-22(26)16-18/h4-5,7,10,15-16H,2-3,6,8-9,11-14H2,1H3,(H2,26,27)/b28-21+
InChIKeyIUHHPFZCLYCHDM-SGWCAAJKSA-N
MW509.58 g/mol
LogP3.21
Rot. Bonds10

About 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118491941) has the molecular formula C23H29F2N5O4S and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118491941
Molecular FormulaC23H29F2N5O4S
Molecular Weight509.58 g/mol
Exact Mass509.19
IUPAC Name4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C1\CCc2cc(OCCC(F)(F)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21
InChIInChI=1S/C23H29F2N5O4S/c1-2-34-28-21-6-3-17-15-19(4-5-20(17)21)33-14-9-23(24,25)8-11-29-12-13-30(35(29,31)32)18-7-10-27-22(26)16-18/h4-5,7,10,15-16H,2-3,6,8-9,11-14H2,1H3,(H2,26,27)/b28-21+
InChIKeyIUHHPFZCLYCHDM-SGWCAAJKSA-N
XLogP3.21
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118491941) is 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C1\CCc2cc(OCCC(F)(F)CCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc21.
What is the InChIKey of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is IUHHPFZCLYCHDM-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H29F2N5O4S/c1-2-34-28-21-6-3-17-15-19(4-5-20(17)21)33-14-9-23(24,25)8-11-29-12-13-30(35(29,31)32)18-7-10-27-22(26)16-18/h4-5,7,10,15-16H,2-3,6,8-9,11-14H2,1H3,(H2,26,27)/b28-21+.
What are the key properties of 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 509.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-difluoropentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118491941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).