4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one

C28H32F2N4O2 — CID 134329754

IUPAC4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C5CC(=O)N(C)C5)CC4)cc3c2CC(F)F)cc(C)n1
InChIInChI=1S/C28H32F2N4O2/c1-16-10-20(11-17(2)31-16)27-23(14-25(29)30)22-12-19(4-5-24(22)32-27)18-6-8-34(9-7-18)28(36)21-13-26(35)33(3)15-21/h4-5,10-12,18,21,25,32H,6-9,13-15H2,1-3H3
InChIKeySYOSLAFKVSROOS-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.84
Rot. Bonds5

About 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one

4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 134329754) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID134329754
Molecular FormulaC28H32F2N4O2
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C5CC(=O)N(C)C5)CC4)cc3c2CC(F)F)cc(C)n1
InChIInChI=1S/C28H32F2N4O2/c1-16-10-20(11-17(2)31-16)27-23(14-25(29)30)22-12-19(4-5-24(22)32-27)18-6-8-34(9-7-18)28(36)21-13-26(35)33(3)15-21/h4-5,10-12,18,21,25,32H,6-9,13-15H2,1-3H3
InChIKeySYOSLAFKVSROOS-UHFFFAOYSA-N
XLogP4.84
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one (CID 134329754) is 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)C5CC(=O)N(C)C5)CC4)cc3c2CC(F)F)cc(C)n1.
What is the InChIKey of 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is SYOSLAFKVSROOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c1-16-10-20(11-17(2)31-16)27-23(14-25(29)30)22-12-19(4-5-24(22)32-27)18-6-8-34(9-7-18)28(36)21-13-26(35)33(3)15-21/h4-5,10-12,18,21,25,32H,6-9,13-15H2,1-3H3.
What are the key properties of 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one?
4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 494.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]piperidine-1-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 134329754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).