2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide

C29H36F2N6O3S — CID 167273044

About 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide (PubChem CID 167273044) has the molecular formula C29H36F2N6O3S and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide
• PubChem CID: 167273044
• Molecular Formula: C29H36F2N6O3S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide
• SMILES: O=C(Nc1cccc(N2CC(F)(F)C2)n1)c1ccc(NS(=O)(=O)C2(CN3CCC3)CC2)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C29H36F2N6O3S/c30-29(31)19-37(20-29)25-4-1-3-24(32-25)33-26(38)22-6-5-21(17-23(22)36-15-11-27(7-8-27)12-16-36)34-41(39,40)28(9-10-28)18-35-13-2-14-35/h1,3-6,17,34H,2,7-16,18-20H2,(H,32,33,38)
• InChIKey: AQKHANVXNFLBKQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide (CID 167273044) is 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide is O=C(Nc1cccc(N2CC(F)(F)C2)n1)c1ccc(NS(=O)(=O)C2(CN3CCC3)CC2)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide?

The InChIKey is AQKHANVXNFLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O3S/c30-29(31)19-37(20-29)25-4-1-3-24(32-25)33-26(38)22-6-5-21(17-23(22)36-15-11-27(7-8-27)12-16-36)34-41(39,40)28(9-10-28)18-35-13-2-14-35/h1,3-6,17,34H,2,7-16,18-20H2,(H,32,33,38).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide has a molecular weight of 586.71 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-[[1-(azetidin-1-ylmethyl)cyclopropyl]sulfonylamino]-N-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167273044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).