4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid

C29H25ClF2N6O4 — CID 118960968

About 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid

4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 118960968) has the molecular formula C29H25ClF2N6O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 118960968
• Molecular Formula: C29H25ClF2N6O4
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.16
• IUPAC Name: 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCC(=O)O)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C29H25ClF2N6O4/c1-2-41-17-12-21(31)19(22(32)13-17)16-38-24-7-4-3-6-18(24)27(37-38)29-34-15-25(42-11-5-8-26(39)40)28(36-29)35-23-9-10-33-14-20(23)30/h3-4,6-7,9-10,12-15H,2,5,8,11,16H2,1H3,(H,39,40)(H,33,34,35,36)
• InChIKey: KCYSYIMUMYQTIU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid (CID 118960968) is 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCC(=O)O)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is KCYSYIMUMYQTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N6O4/c1-2-41-17-12-21(31)19(22(32)13-17)16-38-24-7-4-3-6-18(24)27(37-38)29-34-15-25(42-11-5-8-26(39)40)28(36-29)35-23-9-10-33-14-20(23)30/h3-4,6-7,9-10,12-15H,2,5,8,11,16H2,1H3,(H,39,40)(H,33,34,35,36).

What are the key properties of 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid?

4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 595.01 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 118960968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).