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

C29H38FN5O2 — CID 169016445

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

2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 169016445) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]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-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 169016445
• Molecular Formula: C29H38FN5O2
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.30
• IUPAC Name: 2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(=O)N[C@H](C)CN1CC[C@H](Cc2cn(-c3ccc(F)cc3C(=O)N(C)C(C)C)c3cncc(C)c23)C1
• InChI: InChI=1S/C29H38FN5O2/c1-18(2)33(6)29(37)25-12-24(30)7-8-26(25)35-17-23(28-19(3)13-31-14-27(28)35)11-22-9-10-34(16-22)15-20(4)32-21(5)36/h7-8,12-14,17-18,20,22H,9-11,15-16H2,1-6H3,(H,32,36)/t20-,22-/m1/s1
• InChIKey: XYCLCVRZIAKCMV-IFMALSPDSA-N
• XLogP: 4.34
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]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-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 169016445) is 2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]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-[(2R)-2-acetamidopropyl]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-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is CC(=O)N[C@H](C)CN1CC[C@H](Cc2cn(-c3ccc(F)cc3C(=O)N(C)C(C)C)c3cncc(C)c23)C1.

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

The InChIKey is XYCLCVRZIAKCMV-IFMALSPDSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-18(2)33(6)29(37)25-12-24(30)7-8-26(25)35-17-23(28-19(3)13-31-14-27(28)35)11-22-9-10-34(16-22)15-20(4)32-21(5)36/h7-8,12-14,17-18,20,22H,9-11,15-16H2,1-6H3,(H,32,36)/t20-,22-/m1/s1.

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

2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]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 507.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]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 169016445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).