1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

C₄₅H₄₈F₂N₁₀O₈S₂ — CID 155313257

About 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 155313257) has the molecular formula C₄₅H₄₈F₂N₁₀O₈S₂ and a molecular weight of 959.07 g/mol. Its IUPAC name is 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• PubChem CID: 155313257
• Molecular Formula: C₄₅H₄₈F₂N₁₀O₈S₂
• Molecular Weight: 959.07 g/mol
• Exact Mass: 958.31
• IUPAC Name: 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
• SMILES: COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)CCC3c2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)c3ccn(C(C)C)n3)CCC4)cc(OC(F)F)n2)cc(C)n1
• InChI: InChI=1S/C45H48F2N10O8S2/c1-24(2)56-18-16-39(52-56)66(60,61)54-44(58)50-41-30-9-7-8-27(30)10-11-31(41)29-21-36(49-38(23-29)65-43(46)47)34-14-15-35-33(34)13-12-32(28-20-26(5)48-37(22-28)64-6)42(35)51-45(59)55-67(62,63)40-17-19-57(53-40)25(3)4/h10-13,16-25,34,43H,7-9,14-15H2,1-6H3,(H2,50,54,58)(H2,51,55,59)
• InChIKey: DIJXBRSJSVJWJQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 230.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.07
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The IUPAC name of 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 155313257) is 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

What is the SMILES notation for 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The canonical SMILES for 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)CCC3c2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)c3ccn(C(C)C)n3)CCC4)cc(OC(F)F)n2)cc(C)n1.

What is the InChIKey of 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

The InChIKey is DIJXBRSJSVJWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N10O8S2/c1-24(2)56-18-16-39(52-56)66(60,61)54-44(58)50-41-30-9-7-8-27(30)10-11-31(41)29-21-36(49-38(23-29)65-43(46)47)34-14-15-35-33(34)13-12-32(28-20-26(5)48-37(22-28)64-6)42(35)51-45(59)55-67(62,63)40-17-19-57(53-40)25(3)4/h10-13,16-25,34,43H,7-9,14-15H2,1-6H3,(H2,50,54,58)(H2,51,55,59).

What are the key properties of 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?

1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 959.07 g/mol, XLogP of 7.87, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(difluoromethoxy)-6-[5-(2-methoxy-6-methyl-4-pyridinyl)-4-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 155313257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155313257 — identifiers, structure, computed properties (public domain)

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