[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate

C25H30F3N5O6S2 — CID 135331069

IUPAC[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1Cc2cc(C(=O)N3CCC(S(N)(=O)=O)CC3)sc2C1
InChIInChI=1S/C25H30F3N5O6S2/c1-24(2,3)22(35)31-17-9-15(25(26,27)28)10-30-18(17)13-39-23(36)33-11-14-8-19(40-20(14)12-33)21(34)32-6-4-16(5-7-32)41(29,37)38/h8-10,16H,4-7,11-13H2,1-3H3,(H,31,35)(H2,29,37,38)
InChIKeyPUHPITNNQBUMLQ-UHFFFAOYSA-N
MW617.67 g/mol
LogP3.69
Rot. Bonds5

About [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate (PubChem CID 135331069) has the molecular formula C25H30F3N5O6S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
PubChem CID135331069
Molecular FormulaC25H30F3N5O6S2
Molecular Weight617.67 g/mol
Exact Mass617.16
IUPAC Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1Cc2cc(C(=O)N3CCC(S(N)(=O)=O)CC3)sc2C1
InChIInChI=1S/C25H30F3N5O6S2/c1-24(2,3)22(35)31-17-9-15(25(26,27)28)10-30-18(17)13-39-23(36)33-11-14-8-19(40-20(14)12-33)21(34)32-6-4-16(5-7-32)41(29,37)38/h8-10,16H,4-7,11-13H2,1-3H3,(H,31,35)(H2,29,37,38)
InChIKeyPUHPITNNQBUMLQ-UHFFFAOYSA-N
XLogP3.69
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.67
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-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 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate (CID 135331069) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate is CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1Cc2cc(C(=O)N3CCC(S(N)(=O)=O)CC3)sc2C1.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate?
The InChIKey is PUHPITNNQBUMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O6S2/c1-24(2,3)22(35)31-17-9-15(25(26,27)28)10-30-18(17)13-39-23(36)33-11-14-8-19(40-20(14)12-33)21(34)32-6-4-16(5-7-32)41(29,37)38/h8-10,16H,4-7,11-13H2,1-3H3,(H,31,35)(H2,29,37,38).
What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate?
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate has a molecular weight of 617.67 g/mol, XLogP of 3.69, 5 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 2-(4-sulfamoylpiperidine-1-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 135331069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).