(2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C30H26F2N6O3 — CID 171506799

About (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 171506799) has the molecular formula C30H26F2N6O3 and a molecular weight of 556.57 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 171506799
• Molecular Formula: C30H26F2N6O3
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.20
• IUPAC Name: (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(-c5cnn(CC(F)F)c5)ccc4OC)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C30H26F2N6O3/c1-40-19-5-7-23-21(11-19)30(29(39)35-23)12-22(30)17-3-6-20-24(10-17)36-37-28(20)34-25-9-16(4-8-26(25)41-2)18-13-33-38(14-18)15-27(31)32/h3-11,13-14,22,27H,12,15H2,1-2H3,(H,35,39)(H2,34,36,37)/t22-,30-/m0/s1
• InChIKey: WZQRNUNFMSMZNI-CHJDUVSTSA-N
• XLogP: 5.83
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 171506799) is (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(-c5cnn(CC(F)F)c5)ccc4OC)n[nH]c3c1)C(=O)N2.

What is the InChIKey of (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is WZQRNUNFMSMZNI-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H26F2N6O3/c1-40-19-5-7-23-21(11-19)30(29(39)35-23)12-22(30)17-3-6-20-24(10-17)36-37-28(20)34-25-9-16(4-8-26(25)41-2)18-13-33-38(14-18)15-27(31)32/h3-11,13-14,22,27H,12,15H2,1-2H3,(H,35,39)(H2,34,36,37)/t22-,30-/m0/s1.

What are the key properties of (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 556.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-2'-[3-[5-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-methoxyanilino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 171506799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).