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

C29H31F2N3O6S — CID 176878869

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide (PubChem CID 176878869) has the molecular formula C29H31F2N3O6S and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide
• PubChem CID: 176878869
• Molecular Formula: C29H31F2N3O6S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.19
• IUPAC Name: 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CN(C)C3)cc2)c(F)c1F)c1ccc(OCC2CC2)cn1
• InChI: InChI=1S/C29H31F2N3O6S/c1-3-25(24-12-8-20(14-32-24)38-17-18-4-5-18)40-26-13-11-23(27(30)28(26)31)29(35)33-41(36,37)22-9-6-19(7-10-22)39-21-15-34(2)16-21/h6-14,18,21,25H,3-5,15-17H2,1-2H3,(H,33,35)/t25-/m1/s1
• InChIKey: YAUHVSPBTLMGBR-RUZDIDTESA-N
• XLogP: 4.49
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide (CID 176878869) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CN(C)C3)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-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide?

The InChIKey is YAUHVSPBTLMGBR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31F2N3O6S/c1-3-25(24-12-8-20(14-32-24)38-17-18-4-5-18)40-26-13-11-23(27(30)28(26)31)29(35)33-41(36,37)22-9-6-19(7-10-22)39-21-15-34(2)16-21/h6-14,18,21,25H,3-5,15-17H2,1-2H3,(H,33,35)/t25-/m1/s1.

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-2,3-difluoro-N-[4-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide has a molecular weight of 587.65 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-methylazetidin-3-yl)oxyphenyl]sulfonylbenzamide is sourced from PubChem (CID 176878869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).