3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide

C28H40N6O4S — CID 69274330

About 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide

3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide (PubChem CID 69274330) has the molecular formula C28H40N6O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide
• PubChem CID: 69274330
• Molecular Formula: C28H40N6O4S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.28
• IUPAC Name: 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide
• SMILES: CCN(CC)C1CC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(CN4CCC(O)C4)n23)C1
• InChI: InChI=1S/C28H40N6O4S/c1-3-33(4-2)23-15-25(16-23)39(36,37)31-26(20-38-19-21-9-6-5-7-10-21)28-30-29-27-12-8-11-22(34(27)28)17-32-14-13-24(35)18-32/h5-12,23-26,31,35H,3-4,13-20H2,1-2H3
• InChIKey: XDGCPVVHFILULB-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide?

The IUPAC name of 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide (CID 69274330) is 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide.

What is the SMILES notation for 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide?

The canonical SMILES for 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide is CCN(CC)C1CC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(CN4CCC(O)C4)n23)C1.

What is the InChIKey of 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide?

The InChIKey is XDGCPVVHFILULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4S/c1-3-33(4-2)23-15-25(16-23)39(36,37)31-26(20-38-19-21-9-6-5-7-10-21)28-30-29-27-12-8-11-22(34(27)28)17-32-14-13-24(35)18-32/h5-12,23-26,31,35H,3-4,13-20H2,1-2H3.

What are the key properties of 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide?

3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide has a molecular weight of 556.73 g/mol, XLogP of 2.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diethylamino)-N-[1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 69274330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).