[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate

C47H58F4N12O8S2 — CID 167313474

About [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate

[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate (PubChem CID 167313474) has the molecular formula C47H58F4N12O8S2 and a molecular weight of 1059.18 g/mol. Its IUPAC name is [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate
• PubChem CID: 167313474
• Molecular Formula: C47H58F4N12O8S2
• Molecular Weight: 1059.18 g/mol
• Exact Mass: 1058.39
• IUPAC Name: [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate
• SMILES: CC(C)(C)N(C(=O)ON(C(=O)c1cc(N2CCCCC2)cnc1N1CCC(F)(F)CC1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2cc(N3CCCCC3)cnc2N2CCC(F)(F)CC2)ccn1
• InChI: InChI=1S/C47H58F4N12O8S2/c1-45(2,3)63(73(69,70)39-26-32(10-16-54-39)57-42(64)36-27-34(58-18-6-4-7-19-58)30-55-40(36)60-22-12-46(48,49)13-23-60)44(66)71-62(33-11-17-53-38(29-33)72(52,67)68)43(65)37-28-35(59-20-8-5-9-21-59)31-56-41(37)61-24-14-47(50,51)15-25-61/h10-11,16-17,26-31H,4-9,12-15,18-25H2,1-3H3,(H2,52,67,68)(H,54,57,64)
• InChIKey: FZHWRJFZDWQQDJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 237.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.18
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

The IUPAC name of [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate (CID 167313474) is [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate.

What is the SMILES notation for [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

The canonical SMILES for [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate is CC(C)(C)N(C(=O)ON(C(=O)c1cc(N2CCCCC2)cnc1N1CCC(F)(F)CC1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2cc(N3CCCCC3)cnc2N2CCC(F)(F)CC2)ccn1.

What is the InChIKey of [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

The InChIKey is FZHWRJFZDWQQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F4N12O8S2/c1-45(2,3)63(73(69,70)39-26-32(10-16-54-39)57-42(64)36-27-34(58-18-6-4-7-19-58)30-55-40(36)60-22-12-46(48,49)13-23-60)44(66)71-62(33-11-17-53-38(29-33)72(52,67)68)43(65)37-28-35(59-20-8-5-9-21-59)31-56-41(37)61-24-14-47(50,51)15-25-61/h10-11,16-17,26-31H,4-9,12-15,18-25H2,1-3H3,(H2,52,67,68)(H,54,57,64).

What are the key properties of [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate?

[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate has a molecular weight of 1059.18 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-tert-butyl-N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-ylpyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate is sourced from PubChem (CID 167313474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).