methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate

C26H22F4N4O6 — CID 71009684

IUPACmethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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)Nc3cccc(OC(F)(F)F)c3F)c2c1
InChIInChI=1S/C26H22F4N4O6/c1-12(35)23-15-7-6-13(25(38)39-2)8-18(15)33(32-23)11-21(36)34-17-9-14(17)10-19(34)24(37)31-16-4-3-5-20(22(16)27)40-26(28,29)30/h3-8,14,17,19H,9-11H2,1-2H3,(H,31,37)/t14-,17-,19+/m1/s1
InChIKeyOJNRQWPOQPQDCZ-BJZITVGISA-N
MW562.48 g/mol
LogP3.69
Rot. Bonds7

About methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate

methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 71009684) has the molecular formula C26H22F4N4O6 and a molecular weight of 562.48 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
PubChem CID71009684
Molecular FormulaC26H22F4N4O6
Molecular Weight562.48 g/mol
Exact Mass562.15
IUPAC Namemethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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)Nc3cccc(OC(F)(F)F)c3F)c2c1
InChIInChI=1S/C26H22F4N4O6/c1-12(35)23-15-7-6-13(25(38)39-2)8-18(15)33(32-23)11-21(36)34-17-9-14(17)10-19(34)24(37)31-16-4-3-5-20(22(16)27)40-26(28,29)30/h3-8,14,17,19H,9-11H2,1-2H3,(H,31,37)/t14-,17-,19+/m1/s1
InChIKeyOJNRQWPOQPQDCZ-BJZITVGISA-N
XLogP3.69
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate (CID 71009684) is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-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)Nc3cccc(OC(F)(F)F)c3F)c2c1.
What is the InChIKey of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is OJNRQWPOQPQDCZ-BJZITVGISA-N. The full InChI is InChI=1S/C26H22F4N4O6/c1-12(35)23-15-7-6-13(25(38)39-2)8-18(15)33(32-23)11-21(36)34-17-9-14(17)10-19(34)24(37)31-16-4-3-5-20(22(16)27)40-26(28,29)30/h3-8,14,17,19H,9-11H2,1-2H3,(H,31,37)/t14-,17-,19+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 562.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 71009684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).