ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate

C26H31FN4O5 — CID 58124310

IUPACethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2nc(C(=O)N[C@H](C(=O)NCCO)C(C)(C)C)c3ccccc32)c(F)c1
InChIInChI=1S/C26H31FN4O5/c1-5-36-25(35)16-10-11-17(19(27)14-16)15-31-20-9-7-6-8-18(20)21(30-31)23(33)29-22(26(2,3)4)24(34)28-12-13-32/h6-11,14,22,32H,5,12-13,15H2,1-4H3,(H,28,34)(H,29,33)/t22-/m1/s1
InChIKeyWCGLZFCFFXCWCB-JOCHJYFZSA-N
MW498.56 g/mol
LogP2.65
Rot. Bonds9

About ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate

ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate (PubChem CID 58124310) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate
PubChem CID58124310
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Nameethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2nc(C(=O)N[C@H](C(=O)NCCO)C(C)(C)C)c3ccccc32)c(F)c1
InChIInChI=1S/C26H31FN4O5/c1-5-36-25(35)16-10-11-17(19(27)14-16)15-31-20-9-7-6-8-18(20)21(30-31)23(33)29-22(26(2,3)4)24(34)28-12-13-32/h6-11,14,22,32H,5,12-13,15H2,1-4H3,(H,28,34)(H,29,33)/t22-/m1/s1
InChIKeyWCGLZFCFFXCWCB-JOCHJYFZSA-N
XLogP2.65
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate (CID 58124310) is ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2nc(C(=O)N[C@H](C(=O)NCCO)C(C)(C)C)c3ccccc32)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate?
The InChIKey is WCGLZFCFFXCWCB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-5-36-25(35)16-10-11-17(19(27)14-16)15-31-20-9-7-6-8-18(20)21(30-31)23(33)29-22(26(2,3)4)24(34)28-12-13-32/h6-11,14,22,32H,5,12-13,15H2,1-4H3,(H,28,34)(H,29,33)/t22-/m1/s1.
What are the key properties of ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate?
ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate is sourced from PubChem (CID 58124310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).