4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid

C32H27F2N5O3 — CID 118972162

About 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid

4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 118972162) has the molecular formula C32H27F2N5O3 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 118972162
• Molecular Formula: C32H27F2N5O3
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.21
• IUPAC Name: 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid
• SMILES: CCOc1cc(F)c(Cn2nc(C3=NC(Nc4ccncc4C(=O)O)=C4CCCC4=C=C3C)c3ccccc32)c(F)c1
• InChI: InChI=1S/C32H27F2N5O3/c1-3-42-20-14-25(33)24(26(34)15-20)17-39-28-10-5-4-8-22(28)30(38-39)29-18(2)13-19-7-6-9-21(19)31(37-29)36-27-11-12-35-16-23(27)32(40)41/h4-5,8,10-12,14-16H,3,6-7,9,17H2,1-2H3,(H,35,36)(H,40,41)
• InChIKey: SMHRJXDKIVDZOS-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid (CID 118972162) is 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid is CCOc1cc(F)c(Cn2nc(C3=NC(Nc4ccncc4C(=O)O)=C4CCCC4=C=C3C)c3ccccc32)c(F)c1.

What is the InChIKey of 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is SMHRJXDKIVDZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O3/c1-3-42-20-14-25(33)24(26(34)15-20)17-39-28-10-5-4-8-22(28)30(38-39)29-18(2)13-19-7-6-9-21(19)31(37-29)36-27-11-12-35-16-23(27)32(40)41/h4-5,8,10-12,14-16H,3,6-7,9,17H2,1-2H3,(H,35,36)(H,40,41).

What are the key properties of 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid?

4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 567.60 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methyl-3-azabicyclo[5.3.0]deca-1,3,5,6-tetraen-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118972162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).