1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one

C25H25N7O3 — CID 172747403

IUPAC1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one
SMILESCCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(C)o4)cn3)cc21
InChIInChI=1S/C25H25N7O3/c1-3-32-22-11-17(9-10-18(22)24(34)31-32)27-23-12-20(19(13-26-23)25-30-29-15(2)35-25)28-21(14-33)16-7-5-4-6-8-16/h4-13,21,33H,3,14H2,1-2H3,(H,31,34)(H2,26,27,28)/t21-/m1/s1
InChIKeyJXHDVVDIJHQUSO-OAQYLSRUSA-N
MW471.52 g/mol
LogP3.99
Rot. Bonds8

About 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one

1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one (PubChem CID 172747403) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one.

Molecular Properties

Compound Name1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one
PubChem CID172747403
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one
SMILESCCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(C)o4)cn3)cc21
InChIInChI=1S/C25H25N7O3/c1-3-32-22-11-17(9-10-18(22)24(34)31-32)27-23-12-20(19(13-26-23)25-30-29-15(2)35-25)28-21(14-33)16-7-5-4-6-8-16/h4-13,21,33H,3,14H2,1-2H3,(H,31,34)(H2,26,27,28)/t21-/m1/s1
InChIKeyJXHDVVDIJHQUSO-OAQYLSRUSA-N
XLogP3.99
TPSA133.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one with MolForge

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Related Compounds

Hpk1-IN-7
CID 142587219
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587255
5-[[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587309
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 162647142
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
CID 167516505
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172444188
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172457255
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one
CID 172458153
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2,3,3-trimethylisoindol-1-one
CID 172468533
HPK1 inhibitor 49
CID 171378835
5-[[4-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172442815
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172443400

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one?
The IUPAC name of 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one (CID 172747403) is 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one.
What is the SMILES notation for 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one?
The canonical SMILES for 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one is CCn1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(C)o4)cn3)cc21.
What is the InChIKey of 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one?
The InChIKey is JXHDVVDIJHQUSO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-3-32-22-11-17(9-10-18(22)24(34)31-32)27-23-12-20(19(13-26-23)25-30-29-15(2)35-25)28-21(14-33)16-7-5-4-6-8-16/h4-13,21,33H,3,14H2,1-2H3,(H,31,34)(H2,26,27,28)/t21-/m1/s1.
What are the key properties of 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one?
1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one has a molecular weight of 471.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one is sourced from PubChem (CID 172747403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).