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

C24H20F2N6O3 — CID 166128644

IUPAC(2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C)ncc4OC(F)F)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C24H20F2N6O3/c1-11-27-10-19(35-23(25)26)21(28-11)30-20-14-5-3-12(7-18(14)31-32-20)16-9-24(16)15-8-13(34-2)4-6-17(15)29-22(24)33/h3-8,10,16,23H,9H2,1-2H3,(H,29,33)(H2,27,28,30,31,32)/t16-,24-/m0/s1
InChIKeyDZSFRHLIEUXICV-FYSMJZIKSA-N
MW478.46 g/mol
LogP4.39
Rot. Bonds6

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

(2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128644) has the molecular formula C24H20F2N6O3 and a molecular weight of 478.46 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-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-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID166128644
Molecular FormulaC24H20F2N6O3
Molecular Weight478.46 g/mol
Exact Mass478.16
IUPAC Name(2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C)ncc4OC(F)F)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C24H20F2N6O3/c1-11-27-10-19(35-23(25)26)21(28-11)30-20-14-5-3-12(7-18(14)31-32-20)16-9-24(16)15-8-13(34-2)4-6-17(15)29-22(24)33/h3-8,10,16,23H,9H2,1-2H3,(H,29,33)(H2,27,28,30,31,32)/t16-,24-/m0/s1
InChIKeyDZSFRHLIEUXICV-FYSMJZIKSA-N
XLogP4.39
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-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-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128644) is (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-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-[[5-(difluoromethoxy)-2-methylpyrimidin-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-[[5-(difluoromethoxy)-2-methylpyrimidin-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(C)ncc4OC(F)F)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is DZSFRHLIEUXICV-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H20F2N6O3/c1-11-27-10-19(35-23(25)26)21(28-11)30-20-14-5-3-12(7-18(14)31-32-20)16-9-24(16)15-8-13(34-2)4-6-17(15)29-22(24)33/h3-8,10,16,23H,9H2,1-2H3,(H,29,33)(H2,27,28,30,31,32)/t16-,24-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 478.46 g/mol, XLogP of 4.39, 6 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-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).