(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H21F3N4O4 — CID 118796754

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C24H21F3N4O4/c1-13(32)18-11-30(22-17(18)6-3-7-28-22)12-21(33)31-19-8-14(19)9-20(31)23(34)29-15-4-2-5-16(10-15)35-24(25,26)27/h2-7,10-11,14,19-20H,8-9,12H2,1H3,(H,29,34)/t14-,19-,20+/m1/s1
InChIKeyUVHFJFKAFOSNES-XMCHAPAWSA-N
MW486.45 g/mol
LogP3.77
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796754) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796754
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C24H21F3N4O4/c1-13(32)18-11-30(22-17(18)6-3-7-28-22)12-21(33)31-19-8-14(19)9-20(31)23(34)29-15-4-2-5-16(10-15)35-24(25,26)27/h2-7,10-11,14,19-20H,8-9,12H2,1H3,(H,29,34)/t14-,19-,20+/m1/s1
InChIKeyUVHFJFKAFOSNES-XMCHAPAWSA-N
XLogP3.77
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-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-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796754) is (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ncccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UVHFJFKAFOSNES-XMCHAPAWSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-13(32)18-11-30(22-17(18)6-3-7-28-22)12-21(33)31-19-8-14(19)9-20(31)23(34)29-15-4-2-5-16(10-15)35-24(25,26)27/h2-7,10-11,14,19-20H,8-9,12H2,1H3,(H,29,34)/t14-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).