(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H26ClFN4O5 — CID 71009297

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2cc1OC
InChIInChI=1S/C26H26ClFN4O5/c1-13(33)25-16-9-21(36-2)22(37-3)10-19(16)31(30-25)12-23(34)32-18-7-15(18)8-20(32)26(35)29-11-14-5-4-6-17(27)24(14)28/h4-6,9-10,15,18,20H,7-8,11-12H2,1-3H3,(H,29,35)/t15-,18-,20+/m1/s1
InChIKeyIAZZUUGIEMYBDX-ZTNFWEORSA-N
MW528.97 g/mol
LogP3.35
Rot. Bonds8

About (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71009297) has the molecular formula C26H26ClFN4O5 and a molecular weight of 528.97 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71009297
Molecular FormulaC26H26ClFN4O5
Molecular Weight528.97 g/mol
Exact Mass528.16
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2cc1OC
InChIInChI=1S/C26H26ClFN4O5/c1-13(33)25-16-9-21(36-2)22(37-3)10-19(16)31(30-25)12-23(34)32-18-7-15(18)8-20(32)26(35)29-11-14-5-4-6-17(27)24(14)28/h4-6,9-10,15,18,20H,7-8,11-12H2,1-3H3,(H,29,35)/t15-,18-,20+/m1/s1
InChIKeyIAZZUUGIEMYBDX-ZTNFWEORSA-N
XLogP3.35
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71009297) is (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2cc1OC.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IAZZUUGIEMYBDX-ZTNFWEORSA-N. The full InChI is InChI=1S/C26H26ClFN4O5/c1-13(33)25-16-9-21(36-2)22(37-3)10-19(16)31(30-25)12-23(34)32-18-7-15(18)8-20(32)26(35)29-11-14-5-4-6-17(27)24(14)28/h4-6,9-10,15,18,20H,7-8,11-12H2,1-3H3,(H,29,35)/t15-,18-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 528.97 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71009297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).