1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

C34H38F3N7O9S — CID 89467461

IUPAC1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESNc1nc(C(=O)N2CCC(C(=O)NOC3CCCCO3)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)c(N)nc1C(=O)N1CCCC1
InChIInChI=1S/C34H38F3N7O9S/c35-34(36,37)52-23-8-6-21(7-9-23)51-22-10-12-24(13-11-22)54(48,49)33(32(47)42-53-25-5-1-4-20-50-25)14-18-44(19-15-33)31(46)27-29(39)40-26(28(38)41-27)30(45)43-16-2-3-17-43/h6-13,25H,1-5,14-20H2,(H2,38,41)(H2,39,40)(H,42,47)
InChIKeyXPWQDLHVPYIJPS-UHFFFAOYSA-N
MW777.78 g/mol
LogP3.59
Rot. Bonds10

About 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 89467461) has the molecular formula C34H38F3N7O9S and a molecular weight of 777.78 g/mol. Its IUPAC name is 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID89467461
Molecular FormulaC34H38F3N7O9S
Molecular Weight777.78 g/mol
Exact Mass777.24
IUPAC Name1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESNc1nc(C(=O)N2CCC(C(=O)NOC3CCCCO3)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)c(N)nc1C(=O)N1CCCC1
InChIInChI=1S/C34H38F3N7O9S/c35-34(36,37)52-23-8-6-21(7-9-23)51-22-10-12-24(13-11-22)54(48,49)33(32(47)42-53-25-5-1-4-20-50-25)14-18-44(19-15-33)31(46)27-29(39)40-26(28(38)41-27)30(45)43-16-2-3-17-43/h6-13,25H,1-5,14-20H2,(H2,38,41)(H2,39,40)(H,42,47)
InChIKeyXPWQDLHVPYIJPS-UHFFFAOYSA-N
XLogP3.59
TPSA218.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.78
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 89467461) is 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is Nc1nc(C(=O)N2CCC(C(=O)NOC3CCCCO3)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)c(N)nc1C(=O)N1CCCC1.
What is the InChIKey of 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is XPWQDLHVPYIJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O9S/c35-34(36,37)52-23-8-6-21(7-9-23)51-22-10-12-24(13-11-22)54(48,49)33(32(47)42-53-25-5-1-4-20-50-25)14-18-44(19-15-33)31(46)27-29(39)40-26(28(38)41-27)30(45)43-16-2-3-17-43/h6-13,25H,1-5,14-20H2,(H2,38,41)(H2,39,40)(H,42,47).
What are the key properties of 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 777.78 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-diamino-5-(pyrrolidine-1-carbonyl)pyrazine-2-carbonyl]-N-(oxan-2-yloxy)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 89467461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).