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

C25H24ClFN4O4 — CID 86673874

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12
InChIInChI=1S/C25H24ClFN4O4/c1-13(33)17-10-30(24-15(17)5-3-7-28-24)11-22(34)31-20-8-14(20)9-21(31)25(35)29-19(12-32)16-4-2-6-18(26)23(16)27/h2-7,10,14,19-21,32H,8-9,11-12H2,1H3,(H,29,35)/t14-,19-,20-,21+/m1/s1
InChIKeySKKPCXTZNWYSPR-OOBDGNPPSA-N
MW498.94 g/mol
LogP2.87
Rot. Bonds7

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

(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 86673874) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID86673874
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12
InChIInChI=1S/C25H24ClFN4O4/c1-13(33)17-10-30(24-15(17)5-3-7-28-24)11-22(34)31-20-8-14(20)9-21(31)25(35)29-19(12-32)16-4-2-6-18(26)23(16)27/h2-7,10,14,19-21,32H,8-9,11-12H2,1H3,(H,29,35)/t14-,19-,20-,21+/m1/s1
InChIKeySKKPCXTZNWYSPR-OOBDGNPPSA-N
XLogP2.87
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 86673874) is (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-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)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SKKPCXTZNWYSPR-OOBDGNPPSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c1-13(33)17-10-30(24-15(17)5-3-7-28-24)11-22(34)31-20-8-14(20)9-21(31)25(35)29-19(12-32)16-4-2-6-18(26)23(16)27/h2-7,10,14,19-21,32H,8-9,11-12H2,1H3,(H,29,35)/t14-,19-,20-,21+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 498.94 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 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-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 86673874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).