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

C23H22N6O2 — CID 166128511

IUPAC(2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(C)nn4C)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C23H22N6O2/c1-12-8-20(29(2)28-12)25-21-15-6-4-13(9-19(15)26-27-21)17-11-23(17)16-10-14(31-3)5-7-18(16)24-22(23)30/h4-10,17H,11H2,1-3H3,(H,24,30)(H2,25,26,27)/t17-,23-/m0/s1
InChIKeyFQSHTSWWNWIELG-SBUREZEXSA-N
MW414.47 g/mol
LogP3.73
Rot. Bonds4

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

(2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128511) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID166128511
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(C)nn4C)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C23H22N6O2/c1-12-8-20(29(2)28-12)25-21-15-6-4-13(9-19(15)26-27-21)17-11-23(17)16-10-14(31-3)5-7-18(16)24-22(23)30/h4-10,17H,11H2,1-3H3,(H,24,30)(H2,25,26,27)/t17-,23-/m0/s1
InChIKeyFQSHTSWWNWIELG-SBUREZEXSA-N
XLogP3.73
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128511) is (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-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-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cc(C)nn4C)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is FQSHTSWWNWIELG-SBUREZEXSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-12-8-20(29(2)28-12)25-21-15-6-4-13(9-19(15)26-27-21)17-11-23(17)16-10-14(31-3)5-7-18(16)24-22(23)30/h4-10,17H,11H2,1-3H3,(H,24,30)(H2,25,26,27)/t17-,23-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 414.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).