(2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C27H27N5O5S — CID 166129270

About (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166129270) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 166129270
• Molecular Formula: C27H27N5O5S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.17
• IUPAC Name: (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)C(C)C)cc4OC)n[nH]c3c1)C(=O)N2
• InChI: InChI=1S/C27H27N5O5S/c1-14(2)38(34,35)17-11-23(37-4)25(28-13-17)30-24-18-7-5-15(9-22(18)31-32-24)20-12-27(20)19-10-16(36-3)6-8-21(19)29-26(27)33/h5-11,13-14,20H,12H2,1-4H3,(H,29,33)(H2,28,30,31,32)/t20-,27-/m0/s1
• InChIKey: CRIUUFBOLAJGNR-DCFHFQCYSA-N
• XLogP: 4.28
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166129270) is (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)C(C)C)cc4OC)n[nH]c3c1)C(=O)N2.

What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is CRIUUFBOLAJGNR-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-14(2)38(34,35)17-11-23(37-4)25(28-13-17)30-24-18-7-5-15(9-22(18)31-32-24)20-12-27(20)19-10-16(36-3)6-8-21(19)29-26(27)33/h5-11,13-14,20H,12H2,1-4H3,(H,29,33)(H2,28,30,31,32)/t20-,27-/m0/s1.

What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 533.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R)-5-methoxy-2'-[3-[(3-methoxy-5-propan-2-ylsulfonyl-2-pyridinyl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166129270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).