2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

C29H29ClFN5O4 — CID 167254478

About 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (PubChem CID 167254478) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
• PubChem CID: 167254478
• Molecular Formula: C29H29ClFN5O4
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
• SMILES: COc1cc(F)cc(-c2cnc(C(C)n3ncc4cc(Cl)cc(C(=O)NC5CCC(CC(=O)O)CC5)c43)cn2)c1
• InChI: InChI=1S/C29H29ClFN5O4/c1-16(25-14-33-26(15-32-25)18-9-21(31)12-23(10-18)40-2)36-28-19(13-34-36)8-20(30)11-24(28)29(39)35-22-5-3-17(4-6-22)7-27(37)38/h8-17,22H,3-7H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: QVKWAXGQZKDNIA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (CID 167254478) is 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is COc1cc(F)cc(-c2cnc(C(C)n3ncc4cc(Cl)cc(C(=O)NC5CCC(CC(=O)O)CC5)c43)cn2)c1.

What is the InChIKey of 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?

The InChIKey is QVKWAXGQZKDNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-16(25-14-33-26(15-32-25)18-9-21(31)12-23(10-18)40-2)36-28-19(13-34-36)8-20(30)11-24(28)29(39)35-22-5-3-17(4-6-22)7-27(37)38/h8-17,22H,3-7H2,1-2H3,(H,35,39)(H,37,38).

What are the key properties of 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?

2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 566.03 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-chloro-1-[1-[5-(3-fluoro-5-methoxyphenyl)pyrazin-2-yl]ethyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 167254478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).