N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide

C33H33F9N6O3S — CID 144882311

About N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide

N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide (PubChem CID 144882311) has the molecular formula C33H33F9N6O3S and a molecular weight of 764.72 g/mol. Its IUPAC name is N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide.

Molecular Properties

• Compound Name: N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide
• PubChem CID: 144882311
• Molecular Formula: C33H33F9N6O3S
• Molecular Weight: 764.72 g/mol
• Exact Mass: 764.22
• IUPAC Name: N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide
• SMILES: N/N=C(\NN)C1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C33H33F9N6O3S/c34-23-8-10-24(11-9-23)52(50)30(14-17-48(19-30)29(49)47-15-12-20(13-16-47)28(45-43)46-44)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)51-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19,43-44H2,(H,45,46)/t30-,52?/m0/s1
• InChIKey: KRIGPOLOTDYNHV-ZCDQWYOQSA-N
• XLogP: 5.92
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide?

The IUPAC name of N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide (CID 144882311) is N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide.

What is the SMILES notation for N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide?

The canonical SMILES for N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide is N/N=C(\NN)C1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)c3ccc(F)cc3)C2)CC1.

What is the InChIKey of N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide?

The InChIKey is KRIGPOLOTDYNHV-ZCDQWYOQSA-N. The full InChI is InChI=1S/C33H33F9N6O3S/c34-23-8-10-24(11-9-23)52(50)30(14-17-48(19-30)29(49)47-15-12-20(13-16-47)28(45-43)46-44)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)51-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19,43-44H2,(H,45,46)/t30-,52?/m0/s1.

What are the key properties of N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide?

N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide has a molecular weight of 764.72 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-4-carboximidamide is sourced from PubChem (CID 144882311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).