2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde

C26H28FN3O — CID 170108733

About 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde

2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde (PubChem CID 170108733) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde
• PubChem CID: 170108733
• Molecular Formula: C26H28FN3O
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.22
• IUPAC Name: 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde
• SMILES: O=Cc1cc(F)ccc1-n1cc(C2CC3CN(CC4CCC4)CC3C2)c2ccncc21
• InChI: InChI=1S/C26H28FN3O/c27-22-4-5-25(21(10-22)16-31)30-15-24(23-6-7-28-11-26(23)30)18-8-19-13-29(14-20(19)9-18)12-17-2-1-3-17/h4-7,10-11,15-20H,1-3,8-9,12-14H2
• InChIKey: ZSFQXWYCSCMPOM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde?

The IUPAC name of 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde (CID 170108733) is 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde.

What is the SMILES notation for 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde?

The canonical SMILES for 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1-n1cc(C2CC3CN(CC4CCC4)CC3C2)c2ccncc21.

What is the InChIKey of 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde?

The InChIKey is ZSFQXWYCSCMPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c27-22-4-5-25(21(10-22)16-31)30-15-24(23-6-7-28-11-26(23)30)18-8-19-13-29(14-20(19)9-18)12-17-2-1-3-17/h4-7,10-11,15-20H,1-3,8-9,12-14H2.

What are the key properties of 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde?

2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde has a molecular weight of 417.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(cyclobutylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 170108733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).