6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H39F3N6O5S — CID 139400188

IUPAC6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)nc2N2CC(C)CC2(C)C)n1
InChIInChI=1S/C29H39F3N6O5S/c1-5-13-36-14-9-23(34-36)44(41,42)35-25(39)20-6-7-22(33-24(20)38-18-19(2)17-27(38,3)4)37-15-8-21(26(37)40)43-16-12-28(10-11-28)29(30,31)32/h6-7,9,14,19,21H,5,8,10-13,15-18H2,1-4H3,(H,35,39)
InChIKeyIXXOAFKDSYWRIZ-UHFFFAOYSA-N
MW640.73 g/mol
LogP4.29
Rot. Bonds11

About 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 139400188) has the molecular formula C29H39F3N6O5S and a molecular weight of 640.73 g/mol. Its IUPAC name is 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID139400188
Molecular FormulaC29H39F3N6O5S
Molecular Weight640.73 g/mol
Exact Mass640.27
IUPAC Name6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)nc2N2CC(C)CC2(C)C)n1
InChIInChI=1S/C29H39F3N6O5S/c1-5-13-36-14-9-23(34-36)44(41,42)35-25(39)20-6-7-22(33-24(20)38-18-19(2)17-27(38,3)4)37-15-8-21(26(37)40)43-16-12-28(10-11-28)29(30,31)32/h6-7,9,14,19,21H,5,8,10-13,15-18H2,1-4H3,(H,35,39)
InChIKeyIXXOAFKDSYWRIZ-UHFFFAOYSA-N
XLogP4.29
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 139400188) is 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)nc2N2CC(C)CC2(C)C)n1.
What is the InChIKey of 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is IXXOAFKDSYWRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N6O5S/c1-5-13-36-14-9-23(34-36)44(41,42)35-25(39)20-6-7-22(33-24(20)38-18-19(2)17-27(38,3)4)37-15-8-21(26(37)40)43-16-12-28(10-11-28)29(30,31)32/h6-7,9,14,19,21H,5,8,10-13,15-18H2,1-4H3,(H,35,39).
What are the key properties of 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 640.73 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139400188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).