2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C29H36F2N4O — CID 134329530

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCC(F)(F)C5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H36F2N4O/c1-18(2)27-24-15-22(5-6-25(24)33-28(27)23-13-19(3)32-20(4)14-23)21-7-10-35(11-8-21)26(36)16-34-12-9-29(30,31)17-34/h5-6,13-15,18,21,33H,7-12,16-17H2,1-4H3
InChIKeyXMXKTURRLXRQIN-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.02
Rot. Bonds5

About 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 134329530) has the molecular formula C29H36F2N4O and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID134329530
Molecular FormulaC29H36F2N4O
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCC(F)(F)C5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H36F2N4O/c1-18(2)27-24-15-22(5-6-25(24)33-28(27)23-13-19(3)32-20(4)14-23)21-7-10-35(11-8-21)26(36)16-34-12-9-29(30,31)17-34/h5-6,13-15,18,21,33H,7-12,16-17H2,1-4H3
InChIKeyXMXKTURRLXRQIN-UHFFFAOYSA-N
XLogP6.02
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 134329530) is 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCC(F)(F)C5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is XMXKTURRLXRQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O/c1-18(2)27-24-15-22(5-6-25(24)33-28(27)23-13-19(3)32-20(4)14-23)21-7-10-35(11-8-21)26(36)16-34-12-9-29(30,31)17-34/h5-6,13-15,18,21,33H,7-12,16-17H2,1-4H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?
2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 494.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134329530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).