4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide

C₂₆H₃₄F₂N₄O₅S — CID 176878957

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 176878957) has the molecular formula C₂₆H₃₄F₂N₄O₅S and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide
• PubChem CID: 176878957
• Molecular Formula: C₂₆H₃₄F₂N₄O₅S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.22
• IUPAC Name: 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C(C)C)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1
• InChI: InChI=1S/C26H34F2N4O5S/c1-4-22(21-9-7-19(15-29-21)36-16-18-5-6-18)37-23-10-8-20(24(27)25(23)28)26(33)30-38(34,35)32-13-11-31(12-14-32)17(2)3/h7-10,15,17-18,22H,4-6,11-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1
• InChIKey: RBNUGBBLEJLJDR-JOCHJYFZSA-N
• XLogP: 3.68
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?

The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide (CID 176878957) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide.

What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?

The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(C(C)C)CC2)c(F)c1F)c1ccc(OCC2CC2)cn1.

What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?

The InChIKey is RBNUGBBLEJLJDR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34F2N4O5S/c1-4-22(21-9-7-19(15-29-21)36-16-18-5-6-18)37-23-10-8-20(24(27)25(23)28)26(33)30-38(34,35)32-13-11-31(12-14-32)17(2)3/h7-10,15,17-18,22H,4-6,11-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1.

What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide?

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 552.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 176878957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176878957 — identifiers, structure, computed properties (public domain)

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