2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

C31H40FN5O2 — CID 169016404

About 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 169016404) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 169016404
• Molecular Formula: C31H40FN5O2
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(=O)N1CC[C@H](N2CC(Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)C[C@@H]1C
• InChI: InChI=1S/C31H40FN5O2/c1-19(2)34(6)31(39)27-13-25(32)7-8-28(27)37-18-24(30-20(3)14-33-15-29(30)37)12-23-16-35(17-23)26-9-10-36(22(5)38)21(4)11-26/h7-8,13-15,18-19,21,23,26H,9-12,16-17H2,1-6H3/t21-,26-/m0/s1
• InChIKey: DDOCDPAJXOTHIA-LVXARBLLSA-N
• XLogP: 4.83
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 169016404) is 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is CC(=O)N1CC[C@H](N2CC(Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)C[C@@H]1C.

What is the InChIKey of 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The InChIKey is DDOCDPAJXOTHIA-LVXARBLLSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-19(2)34(6)31(39)27-13-25(32)7-8-28(27)37-18-24(30-20(3)14-33-15-29(30)37)12-23-16-35(17-23)26-9-10-36(22(5)38)21(4)11-26/h7-8,13-15,18-19,21,23,26H,9-12,16-17H2,1-6H3/t21-,26-/m0/s1.

What are the key properties of 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 533.69 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 169016404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).