2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide

C25H29BrF2N4O2 — CID 156907574

About 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide

2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (PubChem CID 156907574) has the molecular formula C25H29BrF2N4O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
• PubChem CID: 156907574
• Molecular Formula: C25H29BrF2N4O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.14
• IUPAC Name: 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide
• SMILES: CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2cc(Br)cn2c(C(C)N2CCC(F)(F)CC2)c1C
• InChI: InChI=1S/C25H29BrF2N4O2/c1-14-9-15(2)30-24(34)21(14)12-29-23(33)20-11-19-10-18(26)13-32(19)22(16(20)3)17(4)31-7-5-25(27,28)6-8-31/h9-11,13,17,21H,5-8,12H2,1-4H3,(H,29,33)
• InChIKey: SDBIFSJEDWDCOS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 66.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?

The IUPAC name of 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (CID 156907574) is 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide.

What is the SMILES notation for 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?

The canonical SMILES for 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2cc(Br)cn2c(C(C)N2CCC(F)(F)CC2)c1C.

What is the InChIKey of 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?

The InChIKey is SDBIFSJEDWDCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF2N4O2/c1-14-9-15(2)30-24(34)21(14)12-29-23(33)20-11-19-10-18(26)13-32(19)22(16(20)3)17(4)31-7-5-25(27,28)6-8-31/h9-11,13,17,21H,5-8,12H2,1-4H3,(H,29,33).

What are the key properties of 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide?

2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide has a molecular weight of 535.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide is sourced from PubChem (CID 156907574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).