1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea

C102H115N19O17S4 — CID 159742464

About 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea

1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea (PubChem CID 159742464) has the molecular formula C102H115N19O17S4 and a molecular weight of 2007.43 g/mol. Its IUPAC name is 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea
• PubChem CID: 159742464
• Molecular Formula: C102H115N19O17S4
• Molecular Weight: 2007.43 g/mol
• Exact Mass: 2005.76
• IUPAC Name: 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea
• SMILES: COc1cc(-c2c(C)cc3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)c(C4CC4)c2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)cc2)CCO3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C4(CN5CCC5)CCC4)n2)CCC3)ccn1
• InChI: InChI=1S/C28H32N4O4S.C27H32N6O4S.C24H26N4O5S.C23H25N5O4S/c1-32(2)17-21-9-11-22(16-25(21)19-7-8-19)37(34,35)31-28(33)30-27-23-6-4-5-18(23)10-12-24(27)20-13-14-29-26(15-20)36-3;1-37-23-17-20(9-13-28-23)22-8-7-19-5-2-6-21(19)25(22)29-26(34)31-38(35,36)24-10-16-33(30-24)27(11-3-12-27)18-32-14-4-15-32;1-28(2)15-16-4-6-18(7-5-16)34(30,31)27-24(29)26-23-19(8-9-21-20(23)11-13-33-21)17-10-12-25-22(14-17)32-3;1-14-12-15-4-3-5-18(15)22(21(14)16-8-10-24-19(13-16)32-2)25-23(29)27-33(30,31)20-9-11-28(26-20)17-6-7-17/h9-16,19H,4-8,17H2,1-3H3,(H2,30,31,33);7-10,13,16-17H,2-6,11-12,14-15,18H2,1H3,(H2,29,31,34);4-10,12,14H,11,13,15H2,1-3H3,(H2,26,27,29);8-13,17H,3-7H2,1-2H3,(H2,25,27,29)
• InChIKey: NCQBHFLPLDDPLD-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 444.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.43
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

The IUPAC name of 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea (CID 159742464) is 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea.

What is the SMILES notation for 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

The canonical SMILES for 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea is COc1cc(-c2c(C)cc3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)c(C4CC4)c2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)cc2)CCO3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C4(CN5CCC5)CCC4)n2)CCC3)ccn1.

What is the InChIKey of 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

The InChIKey is NCQBHFLPLDDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S.C27H32N6O4S.C24H26N4O5S.C23H25N5O4S/c1-32(2)17-21-9-11-22(16-25(21)19-7-8-19)37(34,35)31-28(33)30-27-23-6-4-5-18(23)10-12-24(27)20-13-14-29-26(15-20)36-3;1-37-23-17-20(9-13-28-23)22-8-7-19-5-2-6-21(19)25(22)29-26(34)31-38(35,36)24-10-16-33(30-24)27(11-3-12-27)18-32-14-4-15-32;1-28(2)15-16-4-6-18(7-5-16)34(30,31)27-24(29)26-23-19(8-9-21-20(23)11-13-33-21)17-10-12-25-22(14-17)32-3;1-14-12-15-4-3-5-18(15)22(21(14)16-8-10-24-19(13-16)32-2)25-23(29)27-33(30,31)20-9-11-28(26-20)17-6-7-17/h9-16,19H,4-8,17H2,1-3H3,(H2,30,31,33);7-10,13,16-17H,2-6,11-12,14-15,18H2,1H3,(H2,29,31,34);4-10,12,14H,11,13,15H2,1-3H3,(H2,26,27,29);8-13,17H,3-7H2,1-2H3,(H2,25,27,29).

What are the key properties of 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea?

1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea has a molecular weight of 2007.43 g/mol, XLogP of 15.09, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(azetidin-1-ylmethyl)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[3-cyclopropyl-4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 159742464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).