5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid

C28H27ClN6O2 — CID 171533462

About 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid

5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid (PubChem CID 171533462) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid.

Molecular Properties

• Compound Name: 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid
• PubChem CID: 171533462
• Molecular Formula: C28H27ClN6O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.19
• IUPAC Name: 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid
• SMILES: Cc1cc(Cl)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C)[C@H]5C4)nc3)c12.O=CO
• InChI: InChI=1S/C27H25ClN6.CH2O2/c1-15-9-17(28)10-20-26(19-5-4-6-24-23(19)12-32(3)30-24)31-34(27(15)20)18-7-8-25(29-11-18)33-13-21-16(2)22(21)14-33;2-1-3/h4-12,16,21-22H,13-14H2,1-3H3;1H,(H,2,3)/t16?,21-,22?;/m1./s1
• InChIKey: ZSPAUMHNDGUKIJ-BCLGIJHNSA-N
• XLogP: 5.34
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid?

The IUPAC name of 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid (CID 171533462) is 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid.

What is the SMILES notation for 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid?

The canonical SMILES for 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid is Cc1cc(Cl)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C)[C@H]5C4)nc3)c12.O=CO.

What is the InChIKey of 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid?

The InChIKey is ZSPAUMHNDGUKIJ-BCLGIJHNSA-N. The full InChI is InChI=1S/C27H25ClN6.CH2O2/c1-15-9-17(28)10-20-26(19-5-4-6-24-23(19)12-32(3)30-24)31-34(27(15)20)18-7-8-25(29-11-18)33-13-21-16(2)22(21)14-33;2-1-3/h4-12,16,21-22H,13-14H2,1-3H3;1H,(H,2,3)/t16?,21-,22?;/m1./s1.

What are the key properties of 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid?

5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid has a molecular weight of 515.02 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid is sourced from PubChem (CID 171533462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).