2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide

C24H29FN4O3S — CID 155444931

IUPAC2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide
SMILESCCN(CC)CCCS(=O)(=O)NC(=O)Cc1c(-c2ccnc(C#N)c2)cc(F)c2c1CCC2
InChIInChI=1S/C24H29FN4O3S/c1-3-29(4-2)11-6-12-33(31,32)28-24(30)15-22-19-7-5-8-20(19)23(25)14-21(22)17-9-10-27-18(13-17)16-26/h9-10,13-14H,3-8,11-12,15H2,1-2H3,(H,28,30)
InChIKeyNZTKXKQTDPDWRZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.97
Rot. Bonds10

About 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide

2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide (PubChem CID 155444931) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide.

Molecular Properties

Compound Name2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide
PubChem CID155444931
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide
SMILESCCN(CC)CCCS(=O)(=O)NC(=O)Cc1c(-c2ccnc(C#N)c2)cc(F)c2c1CCC2
InChIInChI=1S/C24H29FN4O3S/c1-3-29(4-2)11-6-12-33(31,32)28-24(30)15-22-19-7-5-8-20(19)23(25)14-21(22)17-9-10-27-18(13-17)16-26/h9-10,13-14H,3-8,11-12,15H2,1-2H3,(H,28,30)
InChIKeyNZTKXKQTDPDWRZ-UHFFFAOYSA-N
XLogP2.97
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide?
The IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide (CID 155444931) is 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide.
What is the SMILES notation for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide?
The canonical SMILES for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide is CCN(CC)CCCS(=O)(=O)NC(=O)Cc1c(-c2ccnc(C#N)c2)cc(F)c2c1CCC2.
What is the InChIKey of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide?
The InChIKey is NZTKXKQTDPDWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-3-29(4-2)11-6-12-33(31,32)28-24(30)15-22-19-7-5-8-20(19)23(25)14-21(22)17-9-10-27-18(13-17)16-26/h9-10,13-14H,3-8,11-12,15H2,1-2H3,(H,28,30).
What are the key properties of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide?
2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[3-(diethylamino)propylsulfonyl]acetamide is sourced from PubChem (CID 155444931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).