DEIGDDPNIIWFSB-UHFFFAOYSA-N

C₃₅H₄₅ClF₃N₇O₆S — CID 139389105

About DEIGDDPNIIWFSB-UHFFFAOYSA-N

DEIGDDPNIIWFSB-UHFFFAOYSA-N (PubChem CID 139389105) has the molecular formula C₃₅H₄₅ClF₃N₇O₆S and a molecular weight of 784.30 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: DEIGDDPNIIWFSB-UHFFFAOYSA-N
• PubChem CID: 139389105
• Molecular Formula: C₃₅H₄₅ClF₃N₇O₆S
• Molecular Weight: 784.30 g/mol
• Exact Mass: 783.28
• IUPAC Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
• InChI: InChI=1S/C35H45ClF3N7O6S/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47)
• InChIKey: DEIGDDPNIIWFSB-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.30
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of DEIGDDPNIIWFSB-UHFFFAOYSA-N?

The IUPAC name of DEIGDDPNIIWFSB-UHFFFAOYSA-N (CID 139389105) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for DEIGDDPNIIWFSB-UHFFFAOYSA-N?

The canonical SMILES for DEIGDDPNIIWFSB-UHFFFAOYSA-N is Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.

What is the InChIKey of DEIGDDPNIIWFSB-UHFFFAOYSA-N?

The InChIKey is DEIGDDPNIIWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O6S/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47).

What are the key properties of DEIGDDPNIIWFSB-UHFFFAOYSA-N?

DEIGDDPNIIWFSB-UHFFFAOYSA-N has a molecular weight of 784.30 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for DEIGDDPNIIWFSB-UHFFFAOYSA-N is sourced from PubChem (CID 139389105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139389105 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.