(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide

C42H38F2N8O6S2 — CID 158348289

IUPAC(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide
SMILESN#COc1c(-c2ccncc2)cc(F)c2c1CCC2.NS(=O)(=O)Cc1cccnc1.O=C(Nc1c(-c2ccncc2)cc(F)c2c1CCC2)NS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C21H19FN4O3S.C15H11FN2O.C6H8N2O2S/c22-19-11-18(15-6-9-23-10-7-15)20(17-5-1-4-16(17)19)25-21(27)26-30(28,29)13-14-3-2-8-24-12-14;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;7-11(9,10)5-6-2-1-3-8-4-6/h2-3,6-12H,1,4-5,13H2,(H2,25,26,27);4-8H,1-3H2;1-4H,5H2,(H2,7,9,10)
InChIKeyGRZRXUOFBVSCEQ-UHFFFAOYSA-N
MW852.95 g/mol
LogP6.53
Rot. Bonds9

About (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide

(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide (PubChem CID 158348289) has the molecular formula C42H38F2N8O6S2 and a molecular weight of 852.95 g/mol. Its IUPAC name is (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide.

Molecular Properties

Compound Name(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide
PubChem CID158348289
Molecular FormulaC42H38F2N8O6S2
Molecular Weight852.95 g/mol
Exact Mass852.23
IUPAC Name(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide
SMILESN#COc1c(-c2ccncc2)cc(F)c2c1CCC2.NS(=O)(=O)Cc1cccnc1.O=C(Nc1c(-c2ccncc2)cc(F)c2c1CCC2)NS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C21H19FN4O3S.C15H11FN2O.C6H8N2O2S/c22-19-11-18(15-6-9-23-10-7-15)20(17-5-1-4-16(17)19)25-21(27)26-30(28,29)13-14-3-2-8-24-12-14;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;7-11(9,10)5-6-2-1-3-8-4-6/h2-3,6-12H,1,4-5,13H2,(H2,25,26,27);4-8H,1-3H2;1-4H,5H2,(H2,7,9,10)
InChIKeyGRZRXUOFBVSCEQ-UHFFFAOYSA-N
XLogP6.53
TPSA220.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.95
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide?
The IUPAC name of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide (CID 158348289) is (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide.
What is the SMILES notation for (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide?
The canonical SMILES for (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide is N#COc1c(-c2ccncc2)cc(F)c2c1CCC2.NS(=O)(=O)Cc1cccnc1.O=C(Nc1c(-c2ccncc2)cc(F)c2c1CCC2)NS(=O)(=O)Cc1cccnc1.
What is the InChIKey of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide?
The InChIKey is GRZRXUOFBVSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S.C15H11FN2O.C6H8N2O2S/c22-19-11-18(15-6-9-23-10-7-15)20(17-5-1-4-16(17)19)25-21(27)26-30(28,29)13-14-3-2-8-24-12-14;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;7-11(9,10)5-6-2-1-3-8-4-6/h2-3,6-12H,1,4-5,13H2,(H2,25,26,27);4-8H,1-3H2;1-4H,5H2,(H2,7,9,10).
What are the key properties of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide?
(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide has a molecular weight of 852.95 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-ylmethylsulfonyl)urea;pyridin-3-ylmethanesulfonamide is sourced from PubChem (CID 158348289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).