1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea

C112H136F3N21O18S5 — CID 160828736

About 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea

1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea (PubChem CID 160828736) has the molecular formula C112H136F3N21O18S5 and a molecular weight of 2281.78 g/mol. Its IUPAC name is 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea
• PubChem CID: 160828736
• Molecular Formula: C112H136F3N21O18S5
• Molecular Weight: 2281.78 g/mol
• Exact Mass: 2279.89
• IUPAC Name: 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea
• SMILES: CC(C)N1CC(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)C1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C3CCC3)C2)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CN(C(C)C)C2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CN(C4CCC4)C2)CCC3)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C3CCC3)C2)ccn1
• InChI: InChI=1S/C23H26FN5O3S.C23H29FN4O4S.C23H28N4O4S.C22H28N4O4S.C21H25FN4O3S/c1-14(2)19-10-16(24)11-20(15-7-8-26-21(9-15)25-3)22(19)27-23(30)28-33(31,32)18-12-29(13-18)17-5-4-6-17;1-14(2)19-10-16(24)11-20(15-7-8-25-21(9-15)32-3)22(19)26-23(29)27-33(30,31)18-12-28(13-18)17-5-4-6-17;1-31-21-12-16(10-11-24-21)20-9-8-15-4-2-7-19(15)22(20)25-23(28)26-32(29,30)18-13-27(14-18)17-5-3-6-17;1-14(2)26-12-17(13-26)31(28,29)25-22(27)24-21-18-6-4-5-15(18)7-8-19(21)16-9-10-23-20(11-16)30-3;1-13(2)26-11-15(12-26)30(28,29)25-21(27)24-20-17-5-3-4-16(17)19(22)10-18(20)14-6-8-23-9-7-14/h7-11,14,17-18H,4-6,12-13H2,1-2H3,(H2,27,28,30);7-11,14,17-18H,4-6,12-13H2,1-3H3,(H2,26,27,29);8-12,17-18H,2-7,13-14H2,1H3,(H2,25,26,28);7-11,14,17H,4-6,12-13H2,1-3H3,(H2,24,25,27);6-10,13,15H,3-5,11-12H2,1-2H3,(H2,24,25,27)
• InChIKey: SGNCXUPZLOJLKG-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 489.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.78
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea?

The IUPAC name of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea (CID 160828736) is 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea.

What is the SMILES notation for 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea?

The canonical SMILES for 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea is CC(C)N1CC(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)C1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C3CCC3)C2)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CN(C(C)C)C2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CN(C4CCC4)C2)CCC3)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C3CCC3)C2)ccn1.

What is the InChIKey of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea?

The InChIKey is SGNCXUPZLOJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S.C23H29FN4O4S.C23H28N4O4S.C22H28N4O4S.C21H25FN4O3S/c1-14(2)19-10-16(24)11-20(15-7-8-26-21(9-15)25-3)22(19)27-23(30)28-33(31,32)18-12-29(13-18)17-5-4-6-17;1-14(2)19-10-16(24)11-20(15-7-8-25-21(9-15)32-3)22(19)26-23(29)27-33(30,31)18-12-28(13-18)17-5-4-6-17;1-31-21-12-16(10-11-24-21)20-9-8-15-4-2-7-19(15)22(20)25-23(28)26-32(29,30)18-13-27(14-18)17-5-3-6-17;1-14(2)26-12-17(13-26)31(28,29)25-22(27)24-21-18-6-4-5-15(18)7-8-19(21)16-9-10-23-20(11-16)30-3;1-13(2)26-11-15(12-26)30(28,29)25-21(27)24-20-17-5-3-4-16(17)19(22)10-18(20)14-6-8-23-9-7-14/h7-11,14,17-18H,4-6,12-13H2,1-2H3,(H2,27,28,30);7-11,14,17-18H,4-6,12-13H2,1-3H3,(H2,26,27,29);8-12,17-18H,2-7,13-14H2,1H3,(H2,25,26,28);7-11,14,17H,4-6,12-13H2,1-3H3,(H2,24,25,27);6-10,13,15H,3-5,11-12H2,1-2H3,(H2,24,25,27).

What are the key properties of 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea?

1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea has a molecular weight of 2281.78 g/mol, XLogP of 16.60, 30 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea is sourced from PubChem (CID 160828736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).