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

C31H40FN5O2 — CID 167204601

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

2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 167204601) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-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-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 167204601
• Molecular Formula: C31H40FN5O2
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: 2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(=O)N1CCC(N2CC[C@H](Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1
• InChI: InChI=1S/C31H40FN5O2/c1-20(2)34(5)31(39)27-15-25(32)6-7-28(27)37-19-24(30-21(3)16-33-17-29(30)37)14-23-8-11-36(18-23)26-9-12-35(13-10-26)22(4)38/h6-7,15-17,19-20,23,26H,8-14,18H2,1-5H3/t23-/m1/s1
• InChIKey: RLWYKYNOZIFOKH-HSZRJFAPSA-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-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-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-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 167204601) is 2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-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-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-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-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is CC(=O)N1CCC(N2CC[C@H](Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1.

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

The InChIKey is RLWYKYNOZIFOKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-20(2)34(5)31(39)27-15-25(32)6-7-28(27)37-19-24(30-21(3)16-33-17-29(30)37)14-23-8-11-36(18-23)26-9-12-35(13-10-26)22(4)38/h6-7,15-17,19-20,23,26H,8-14,18H2,1-5H3/t23-/m1/s1.

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

2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-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-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 167204601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).