(2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C27H25F2N7O3 — CID 166128449

About (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128449) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 166128449
• Molecular Formula: C27H25F2N7O3
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(N5CCC(F)(F)C5)ncc4OC)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C27H25F2N7O3/c1-38-15-4-6-19-17(10-15)27(24(37)31-19)11-18(27)14-3-5-16-20(9-14)34-35-22(16)32-23-21(39-2)12-30-25(33-23)36-8-7-26(28,29)13-36/h3-6,9-10,12,18H,7-8,11,13H2,1-2H3,(H,31,37)(H2,30,32,33,34,35)/t18-,27-/m0/s1
• InChIKey: YNXZLNOLQBAZNQ-MYUZEXMDSA-N
• XLogP: 4.34
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128449) is (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

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

The canonical SMILES for (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(N5CCC(F)(F)C5)ncc4OC)n[nH]c3c1)C(=O)N2.

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

The InChIKey is YNXZLNOLQBAZNQ-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-38-15-4-6-19-17(10-15)27(24(37)31-19)11-18(27)14-3-5-16-20(9-14)34-35-22(16)32-23-21(39-2)12-30-25(33-23)36-8-7-26(28,29)13-36/h3-6,9-10,12,18H,7-8,11,13H2,1-2H3,(H,31,37)(H2,30,32,33,34,35)/t18-,27-/m0/s1.

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

(2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 533.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).