1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea

C89H91FN22O17S4 — CID 160621853

About 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea

1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea (PubChem CID 160621853) has the molecular formula C89H91FN22O17S4 and a molecular weight of 1888.11 g/mol. Its IUPAC name is 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea.

Molecular Properties

• Compound Name: 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea
• PubChem CID: 160621853
• Molecular Formula: C89H91FN22O17S4
• Molecular Weight: 1888.11 g/mol
• Exact Mass: 1886.58
• IUPAC Name: 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea
• SMILES: CC(C)(C)n1ncc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(C#N)c3)ccc3c2CCC3)n1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(CC4CC4)n2)CCO3)ccn1.Cc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCO3)c(F)cn1.O=C(Nc1c(-c2ccnc(OC3CC3)c2)ccc2c1CCO2)NS(=O)(=O)c1ccn(C2CCC2)n1
• InChI: InChI=1S/C24H25N5O5S.C22H23N7O3S.C22H23N5O5S.C21H20FN5O4S/c30-24(28-35(31,32)22-9-12-29(27-22)16-2-1-3-16)26-23-18(6-7-20-19(23)10-13-33-20)15-8-11-25-21(14-15)34-17-4-5-17;1-22(2,3)29-25-13-19(27-29)33(31,32)28-21(30)26-20-17-6-4-5-14(17)7-8-18(20)15-9-10-24-16(11-15)12-23;1-31-19-12-15(6-9-23-19)16-4-5-18-17(8-11-32-18)21(16)24-22(28)26-33(29,30)20-7-10-27(25-20)13-14-2-3-14;1-12-10-16(17(22)11-23-12)14-4-5-18-15(7-9-31-18)20(14)24-21(28)26-32(29,30)19-6-8-27(25-19)13-2-3-13/h6-9,11-12,14,16-17H,1-5,10,13H2,(H2,26,28,30);7-11,13H,4-6H2,1-3H3,(H2,26,28,30);4-7,9-10,12,14H,2-3,8,11,13H2,1H3,(H2,24,26,28);4-6,8,10-11,13H,2-3,7,9H2,1H3,(H2,24,26,28)
• InChIKey: RGUNKOWTTHMTLC-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 506.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.11
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

The IUPAC name of 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea (CID 160621853) is 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea.

What is the SMILES notation for 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

The canonical SMILES for 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea is CC(C)(C)n1ncc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(C#N)c3)ccc3c2CCC3)n1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(CC4CC4)n2)CCO3)ccn1.Cc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCO3)c(F)cn1.O=C(Nc1c(-c2ccnc(OC3CC3)c2)ccc2c1CCO2)NS(=O)(=O)c1ccn(C2CCC2)n1.

What is the InChIKey of 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

The InChIKey is RGUNKOWTTHMTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S.C22H23N7O3S.C22H23N5O5S.C21H20FN5O4S/c30-24(28-35(31,32)22-9-12-29(27-22)16-2-1-3-16)26-23-18(6-7-20-19(23)10-13-33-20)15-8-11-25-21(14-15)34-17-4-5-17;1-22(2,3)29-25-13-19(27-29)33(31,32)28-21(30)26-20-17-6-4-5-14(17)7-8-18(20)15-9-10-24-16(11-15)12-23;1-31-19-12-15(6-9-23-19)16-4-5-18-17(8-11-32-18)21(16)24-22(28)26-33(29,30)20-7-10-27(25-20)13-14-2-3-14;1-12-10-16(17(22)11-23-12)14-4-5-18-15(7-9-31-18)20(14)24-21(28)26-32(29,30)19-6-8-27(25-19)13-2-3-13/h6-9,11-12,14,16-17H,1-5,10,13H2,(H2,26,28,30);7-11,13H,4-6H2,1-3H3,(H2,26,28,30);4-7,9-10,12,14H,2-3,8,11,13H2,1H3,(H2,24,26,28);4-6,8,10-11,13H,2-3,7,9H2,1H3,(H2,24,26,28).

What are the key properties of 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea has a molecular weight of 1888.11 g/mol, XLogP of 12.60, 23 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyltriazol-4-yl)sulfonyl-3-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-[1-(cyclopropylmethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 160621853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).