(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide

C22H21BrFN5O4 — CID 89216442

IUPAC(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C22H21BrFN5O4/c1-12(30)19-13-6-3-4-7-15(13)29(27-19)11-18(31)28-10-14(24)21(33-2)20(28)22(32)26-17-9-5-8-16(23)25-17/h3-9,14,20-21H,10-11H2,1-2H3,(H,25,26,32)/t14-,20-,21+/m0/s1
InChIKeyAYFDOHZLMOTKKF-SZFUDVHCSA-N
MW518.34 g/mol
LogP2.60
Rot. Bonds6

About (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 89216442) has the molecular formula C22H21BrFN5O4 and a molecular weight of 518.34 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID89216442
Molecular FormulaC22H21BrFN5O4
Molecular Weight518.34 g/mol
Exact Mass517.08
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C22H21BrFN5O4/c1-12(30)19-13-6-3-4-7-15(13)29(27-19)11-18(31)28-10-14(24)21(33-2)20(28)22(32)26-17-9-5-8-16(23)25-17/h3-9,14,20-21H,10-11H2,1-2H3,(H,25,26,32)/t14-,20-,21+/m0/s1
InChIKeyAYFDOHZLMOTKKF-SZFUDVHCSA-N
XLogP2.60
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 89216442) is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is AYFDOHZLMOTKKF-SZFUDVHCSA-N. The full InChI is InChI=1S/C22H21BrFN5O4/c1-12(30)19-13-6-3-4-7-15(13)29(27-19)11-18(31)28-10-14(24)21(33-2)20(28)22(32)26-17-9-5-8-16(23)25-17/h3-9,14,20-21H,10-11H2,1-2H3,(H,25,26,32)/t14-,20-,21+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 518.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 89216442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).