methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate

C26H24ClFN4O5 — CID 71009631

IUPACmethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H24ClFN4O5/c1-13(33)24-17-7-6-14(26(36)37-2)8-20(17)31(30-24)12-22(34)32-19-9-16(19)10-21(32)25(35)29-11-15-4-3-5-18(27)23(15)28/h3-8,16,19,21H,9-12H2,1-2H3,(H,29,35)/t16-,19-,21+/m1/s1
InChIKeyVSXHUZROBMYAOF-BSIFCXSSSA-N
MW526.95 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate

methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 71009631) has the molecular formula C26H24ClFN4O5 and a molecular weight of 526.95 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
PubChem CID71009631
Molecular FormulaC26H24ClFN4O5
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC Namemethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H24ClFN4O5/c1-13(33)24-17-7-6-14(26(36)37-2)8-20(17)31(30-24)12-22(34)32-19-9-16(19)10-21(32)25(35)29-11-15-4-3-5-18(27)23(15)28/h3-8,16,19,21H,9-12H2,1-2H3,(H,29,35)/t16-,19-,21+/m1/s1
InChIKeyVSXHUZROBMYAOF-BSIFCXSSSA-N
XLogP3.12
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate (CID 71009631) is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate is COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is VSXHUZROBMYAOF-BSIFCXSSSA-N. The full InChI is InChI=1S/C26H24ClFN4O5/c1-13(33)24-17-7-6-14(26(36)37-2)8-20(17)31(30-24)12-22(34)32-19-9-16(19)10-21(32)25(35)29-11-15-4-3-5-18(27)23(15)28/h3-8,16,19,21H,9-12H2,1-2H3,(H,29,35)/t16-,19-,21+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 526.95 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 71009631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).