6-chloro-5-fluoro-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

C28H26ClFN6O2 — CID 171533512

About 6-chloro-5-fluoro-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

6-chloro-5-fluoro-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 171533512) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 6-chloro-5-fluoro-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: 6-chloro-5-fluoro-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: 171533512
• Molecular Formula: C28H26ClFN6O2
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.18
• IUPAC Name: 6-chloro-5-fluoro-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: Cc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C)[C@H]5C4)nc3)c12.O=CO
• InChI: InChI=1S/C27H24ClFN6.CH2O2/c1-14-19-12-34(13-20(14)19)24-8-7-16(10-30-24)35-27-15(2)25(28)22(29)9-18(27)26(32-35)17-5-4-6-23-21(17)11-33(3)31-23;2-1-3/h4-11,14,19-20H,12-13H2,1-3H3;1H,(H,2,3)/t14?,19-,20?;/m1./s1
• InChIKey: YCUIGYRYEVOVLO-QAQAMNOKSA-N
• XLogP: 5.48
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	5.48
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 6-chloro-5-fluoro-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 6-chloro-5-fluoro-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 171533512) is 6-chloro-5-fluoro-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 6-chloro-5-fluoro-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 6-chloro-5-fluoro-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 Cc1c(Cl)c(F)cc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C)[C@H]5C4)nc3)c12.O=CO.

What is the InChIKey of 6-chloro-5-fluoro-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 YCUIGYRYEVOVLO-QAQAMNOKSA-N. The full InChI is InChI=1S/C27H24ClFN6.CH2O2/c1-14-19-12-34(13-20(14)19)24-8-7-16(10-30-24)35-27-15(2)25(28)22(29)9-18(27)26(32-35)17-5-4-6-23-21(17)11-33(3)31-23;2-1-3/h4-11,14,19-20H,12-13H2,1-3H3;1H,(H,2,3)/t14?,19-,20?;/m1./s1.

What are the key properties of 6-chloro-5-fluoro-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?

6-chloro-5-fluoro-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 533.01 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-fluoro-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 171533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).