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

C32H43FN4O3 — CID 169016397

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

5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 169016397) has the molecular formula C32H43FN4O3 and a molecular weight of 550.72 g/mol. Its IUPAC name is 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 169016397
• Molecular Formula: C32H43FN4O3
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.33
• IUPAC Name: 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
• SMILES: COC[C@@H](C1CCCCO1)N1CC[C@@H](Cc2cn(-c3ccc(F)cc3C(=O)N(C)C(C)C)c3cncc(C)c23)C1
• InChI: InChI=1S/C32H43FN4O3/c1-21(2)35(4)32(38)26-15-25(33)9-10-27(26)37-19-24(31-22(3)16-34-17-28(31)37)14-23-11-12-36(18-23)29(20-39-5)30-8-6-7-13-40-30/h9-10,15-17,19,21,23,29-30H,6-8,11-14,18,20H2,1-5H3/t23-,29-,30?/m0/s1
• InChIKey: MBLBKVNLDIRQCF-REVIUNNWSA-N
• XLogP: 5.40
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (CID 169016397) is 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is COC[C@@H](C1CCCCO1)N1CC[C@@H](Cc2cn(-c3ccc(F)cc3C(=O)N(C)C(C)C)c3cncc(C)c23)C1.

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

The InChIKey is MBLBKVNLDIRQCF-REVIUNNWSA-N. The full InChI is InChI=1S/C32H43FN4O3/c1-21(2)35(4)32(38)26-15-25(33)9-10-27(26)37-19-24(31-22(3)16-34-17-28(31)37)14-23-11-12-36(18-23)29(20-39-5)30-8-6-7-13-40-30/h9-10,15-17,19,21,23,29-30H,6-8,11-14,18,20H2,1-5H3/t23-,29-,30?/m0/s1.

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

5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 550.72 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[3-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 169016397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).