N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C28H30F2N6O4 — CID 126617566

About N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 126617566) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
• PubChem CID: 126617566
• Molecular Formula: C28H30F2N6O4
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CCC2C(=O)Nc2cccc(C)n2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
• InChI: InChI=1S/C28H30F2N6O4/c1-17-5-3-6-24(31-17)33-26(39)23-9-12-36(23)25(38)15-35-14-21(18(2)37)20-13-19(7-8-22(20)35)32-27(40)34-11-4-10-28(29,30)16-34/h3,5-8,13-14,23H,4,9-12,15-16H2,1-2H3,(H,32,40)(H,31,33,39)
• InChIKey: BRDJQSSIZVXRHP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The IUPAC name of N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 126617566) is N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

What is the SMILES notation for N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The canonical SMILES for N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2CCC2C(=O)Nc2cccc(C)n2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.

What is the InChIKey of N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

The InChIKey is BRDJQSSIZVXRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-17-5-3-6-24(31-17)33-26(39)23-9-12-36(23)25(38)15-35-14-21(18(2)37)20-13-19(7-8-22(20)35)32-27(40)34-11-4-10-28(29,30)16-34/h3,5-8,13-14,23H,4,9-12,15-16H2,1-2H3,(H,32,40)(H,31,33,39).

What are the key properties of N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?

N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[2-[(6-methyl-2-pyridinyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 126617566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).