3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C32H40F2N4O4 — CID 148553894

About 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 148553894) has the molecular formula C32H40F2N4O4 and a molecular weight of 582.69 g/mol. Its IUPAC name is 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• PubChem CID: 148553894
• Molecular Formula: C32H40F2N4O4
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.30
• IUPAC Name: 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• SMILES: COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)N3CCC(F)(F)CC3)CC2)c2ccccc12
• InChI: InChI=1S/C32H40F2N4O4/c1-20-19-28(42-4)25(30(40)35-20)9-10-27(39)29-22(3)38(26-8-6-5-7-24(26)29)21(2)23-11-15-36(16-12-23)31(41)37-17-13-32(33,34)14-18-37/h5-8,19,21,23H,9-18H2,1-4H3,(H,35,40)/t21-/m1/s1
• InChIKey: MTRKWFHTZHTSTJ-OAQYLSRUSA-N
• XLogP: 5.89
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The IUPAC name of 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 148553894) is 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The canonical SMILES for 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)N3CCC(F)(F)CC3)CC2)c2ccccc12.

What is the InChIKey of 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The InChIKey is MTRKWFHTZHTSTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H40F2N4O4/c1-20-19-28(42-4)25(30(40)35-20)9-10-27(39)29-22(3)38(26-8-6-5-7-24(26)29)21(2)23-11-15-36(16-12-23)31(41)37-17-13-32(33,34)14-18-37/h5-8,19,21,23H,9-18H2,1-4H3,(H,35,40)/t21-/m1/s1.

What are the key properties of 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 582.69 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[(1R)-1-[1-(4,4-difluoropiperidine-1-carbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 148553894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).