2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole

C26H27FN6 — CID 145035811

About 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole

2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole (PubChem CID 145035811) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole.

Molecular Properties

• Compound Name: 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole
• PubChem CID: 145035811
• Molecular Formula: C26H27FN6
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole
• SMILES: Cn1nc(-c2nc3c([nH]2)CC=CCC3)c2cc(-c3cncc(CN4CCCC4)c3)c(F)cc21
• InChI: InChI=1S/C26H27FN6/c1-32-24-13-21(27)19(18-11-17(14-28-15-18)16-33-9-5-6-10-33)12-20(24)25(31-32)26-29-22-7-3-2-4-8-23(22)30-26/h2-3,11-15H,4-10,16H2,1H3,(H,29,30)
• InChIKey: DAMVEWMNXVPBSA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole?

The IUPAC name of 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole (CID 145035811) is 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole.

What is the SMILES notation for 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole?

The canonical SMILES for 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole is Cn1nc(-c2nc3c([nH]2)CC=CCC3)c2cc(-c3cncc(CN4CCCC4)c3)c(F)cc21.

What is the InChIKey of 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole?

The InChIKey is DAMVEWMNXVPBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6/c1-32-24-13-21(27)19(18-11-17(14-28-15-18)16-33-9-5-6-10-33)12-20(24)25(31-32)26-29-22-7-3-2-4-8-23(22)30-26/h2-3,11-15H,4-10,16H2,1H3,(H,29,30).

What are the key properties of 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole?

2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole has a molecular weight of 442.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4,7,8-tetrahydrocyclohepta[d]imidazole is sourced from PubChem (CID 145035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).