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

C23H31FN4O4 — CID 72703234

IUPAC(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCCC(C)(C)C)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C23H31FN4O4/c1-14(29)19-15-8-6-7-9-17(15)28(26-19)13-18(30)27-12-16(24)21(32-5)20(27)22(31)25-11-10-23(2,3)4/h6-9,16,20-21H,10-13H2,1-5H3,(H,25,31)/t16-,20-,21+/m0/s1
InChIKeyUDFDOVCHDNZDFF-ORYQWCPZSA-N
MW446.52 g/mol
LogP2.36
Rot. Bonds7

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

(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 72703234) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID72703234
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCCC(C)(C)C)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C23H31FN4O4/c1-14(29)19-15-8-6-7-9-17(15)28(26-19)13-18(30)27-12-16(24)21(32-5)20(27)22(31)25-11-10-23(2,3)4/h6-9,16,20-21H,10-13H2,1-5H3,(H,25,31)/t16-,20-,21+/m0/s1
InChIKeyUDFDOVCHDNZDFF-ORYQWCPZSA-N
XLogP2.36
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 72703234) is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)NCCC(C)(C)C)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-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is UDFDOVCHDNZDFF-ORYQWCPZSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-14(29)19-15-8-6-7-9-17(15)28(26-19)13-18(30)27-12-16(24)21(32-5)20(27)22(31)25-11-10-23(2,3)4/h6-9,16,20-21H,10-13H2,1-5H3,(H,25,31)/t16-,20-,21+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 72703234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).