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

C28H27FN4O5 — CID 90020061

IUPACmethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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)N[C@@H]3C[C@H]3c3ccccc3F)c2c1
InChIInChI=1S/C28H27FN4O5/c1-14(34)26-18-8-7-15(28(37)38-2)9-23(18)32(31-26)13-25(35)33-22-10-16(22)11-24(33)27(36)30-21-12-19(21)17-5-3-4-6-20(17)29/h3-9,16,19,21-22,24H,10-13H2,1-2H3,(H,30,36)/t16-,19+,21-,22-,24+/m1/s1
InChIKeyHEERLADLWFHPBR-JFWWNCMLSA-N
MW518.55 g/mol
LogP2.83
Rot. Bonds7

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

methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 90020061) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
PubChem CID90020061
Molecular FormulaC28H27FN4O5
Molecular Weight518.55 g/mol
Exact Mass518.20
IUPAC Namemethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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)N[C@@H]3C[C@H]3c3ccccc3F)c2c1
InChIInChI=1S/C28H27FN4O5/c1-14(34)26-18-8-7-15(28(37)38-2)9-23(18)32(31-26)13-25(35)33-22-10-16(22)11-24(33)27(36)30-21-12-19(21)17-5-3-4-6-20(17)29/h3-9,16,19,21-22,24H,10-13H2,1-2H3,(H,30,36)/t16-,19+,21-,22-,24+/m1/s1
InChIKeyHEERLADLWFHPBR-JFWWNCMLSA-N
XLogP2.83
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate (CID 90020061) is methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]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)N[C@@H]3C[C@H]3c3ccccc3F)c2c1.
What is the InChIKey of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is HEERLADLWFHPBR-JFWWNCMLSA-N. The full InChI is InChI=1S/C28H27FN4O5/c1-14(34)26-18-8-7-15(28(37)38-2)9-23(18)32(31-26)13-25(35)33-22-10-16(22)11-24(33)27(36)30-21-12-19(21)17-5-3-4-6-20(17)29/h3-9,16,19,21-22,24H,10-13H2,1-2H3,(H,30,36)/t16-,19+,21-,22-,24+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate?
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 518.55 g/mol, XLogP of 2.83, 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-[[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 90020061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).