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

C27H29N7O3 — CID 172769594

IUPAC2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
SMILESCCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc2n1C(C)C
InChIInChI=1S/C27H29N7O3/c1-4-33-27(36)20-11-10-19(12-24(20)34(33)17(2)3)31-25-13-22(21(14-28-25)26-29-16-30-37-26)32-23(15-35)18-8-6-5-7-9-18/h5-14,16-17,23,35H,4,15H2,1-3H3,(H2,28,31,32)/t23-/m1/s1
InChIKeyMTTMEBXFYNMRMD-HSZRJFAPSA-N
MW499.58 g/mol
LogP4.74
Rot. Bonds9

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

2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one (PubChem CID 172769594) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one.

Molecular Properties

Compound Name2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
PubChem CID172769594
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
SMILESCCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc2n1C(C)C
InChIInChI=1S/C27H29N7O3/c1-4-33-27(36)20-11-10-19(12-24(20)34(33)17(2)3)31-25-13-22(21(14-28-25)26-29-16-30-37-26)32-23(15-35)18-8-6-5-7-9-18/h5-14,16-17,23,35H,4,15H2,1-3H3,(H2,28,31,32)/t23-/m1/s1
InChIKeyMTTMEBXFYNMRMD-HSZRJFAPSA-N
XLogP4.74
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
CID 172838085
2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
CID 172703700
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
CID 172814792
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
CID 172859788
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one
CID 172725805
(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 175817665
6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-2-ethyl-1-propan-2-ylindazol-3-one
CID 172740195
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
1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-2H-indazol-3-one
CID 172817856
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione
CID 175921651
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-1-methyl-2H-indazol-3-one
CID 172699267
1-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2H-indazol-3-one
CID 172761771

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?
The IUPAC name of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one (CID 172769594) is 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one.
What is the SMILES notation for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?
The canonical SMILES for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one is CCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc2n1C(C)C.
What is the InChIKey of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?
The InChIKey is MTTMEBXFYNMRMD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-4-33-27(36)20-11-10-19(12-24(20)34(33)17(2)3)31-25-13-22(21(14-28-25)26-29-16-30-37-26)32-23(15-35)18-8-6-5-7-9-18/h5-14,16-17,23,35H,4,15H2,1-3H3,(H2,28,31,32)/t23-/m1/s1.
What are the key properties of 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one?
2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one has a molecular weight of 499.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one is sourced from PubChem (CID 172769594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).