2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone

C24H29F3N4O3S — CID 139458906

IUPAC2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone
SMILESCC1CN(c2ncccc2C(=O)CS(=O)(=O)c2cccc(N3CCCC3C(F)(F)F)n2)C(C)(C)C1
InChIInChI=1S/C24H29F3N4O3S/c1-16-13-23(2,3)31(14-16)22-17(7-5-11-28-22)18(32)15-35(33,34)21-10-4-9-20(29-21)30-12-6-8-19(30)24(25,26)27/h4-5,7,9-11,16,19H,6,8,12-15H2,1-3H3
InChIKeyMPYBSGLRMVLAFY-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.29
Rot. Bonds6

About 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone

2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 139458906) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone
PubChem CID139458906
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC Name2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone
SMILESCC1CN(c2ncccc2C(=O)CS(=O)(=O)c2cccc(N3CCCC3C(F)(F)F)n2)C(C)(C)C1
InChIInChI=1S/C24H29F3N4O3S/c1-16-13-23(2,3)31(14-16)22-17(7-5-11-28-22)18(32)15-35(33,34)21-10-4-9-20(29-21)30-12-6-8-19(30)24(25,26)27/h4-5,7,9-11,16,19H,6,8,12-15H2,1-3H3
InChIKeyMPYBSGLRMVLAFY-UHFFFAOYSA-N
XLogP4.29
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone (CID 139458906) is 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone is CC1CN(c2ncccc2C(=O)CS(=O)(=O)c2cccc(N3CCCC3C(F)(F)F)n2)C(C)(C)C1.
What is the InChIKey of 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is MPYBSGLRMVLAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c1-16-13-23(2,3)31(14-16)22-17(7-5-11-28-22)18(32)15-35(33,34)21-10-4-9-20(29-21)30-12-6-8-19(30)24(25,26)27/h4-5,7,9-11,16,19H,6,8,12-15H2,1-3H3.
What are the key properties of 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 510.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 139458906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).