[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C27H32F3N5O7S — CID 140890171

IUPAC[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCO[C@@]12CN(C(=O)OCc3ncc(C(F)(F)F)cc3NC(=O)C(C)(C)C)C[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C27H32F3N5O7S/c1-25(2,3)23(37)33-20-9-17(27(28,29)30)10-32-21(20)13-42-24(38)35-12-18-11-34(14-26(18,15-35)41-4)22(36)16-5-7-19(8-6-16)43(31,39)40/h5-10,18H,11-15H2,1-4H3,(H,33,37)(H2,31,39,40)/t18-,26+/m1/s1
InChIKeyTZSGWDNESWOLHK-DWXRJYCRSA-N
MW627.64 g/mol
LogP2.84
Rot. Bonds6

About [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 140890171) has the molecular formula C27H32F3N5O7S and a molecular weight of 627.64 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID140890171
Molecular FormulaC27H32F3N5O7S
Molecular Weight627.64 g/mol
Exact Mass627.20
IUPAC Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCO[C@@]12CN(C(=O)OCc3ncc(C(F)(F)F)cc3NC(=O)C(C)(C)C)C[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C27H32F3N5O7S/c1-25(2,3)23(37)33-20-9-17(27(28,29)30)10-32-21(20)13-42-24(38)35-12-18-11-34(14-26(18,15-35)41-4)22(36)16-5-7-19(8-6-16)43(31,39)40/h5-10,18H,11-15H2,1-4H3,(H,33,37)(H2,31,39,40)/t18-,26+/m1/s1
InChIKeyTZSGWDNESWOLHK-DWXRJYCRSA-N
XLogP2.84
TPSA161.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.64
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 140890171) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is CO[C@@]12CN(C(=O)OCc3ncc(C(F)(F)F)cc3NC(=O)C(C)(C)C)C[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is TZSGWDNESWOLHK-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H32F3N5O7S/c1-25(2,3)23(37)33-20-9-17(27(28,29)30)10-32-21(20)13-42-24(38)35-12-18-11-34(14-26(18,15-35)41-4)22(36)16-5-7-19(8-6-16)43(31,39)40/h5-10,18H,11-15H2,1-4H3,(H,33,37)(H2,31,39,40)/t18-,26+/m1/s1.
What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 627.64 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 140890171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).