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

C24H23ClF2N4O4 — CID 71009377

IUPAC(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C24H23ClF2N4O4/c1-13(32)21-15-7-3-4-9-18(15)31(29-21)12-19(33)30-11-17(26)23(35-2)22(30)24(34)28-10-14-6-5-8-16(25)20(14)27/h3-9,17,22-23H,10-12H2,1-2H3,(H,28,34)/t17-,22-,23+/m0/s1
InChIKeyPBEQKRKKRLBAPC-PDIWNELESA-N
MW504.92 g/mol
LogP2.91
Rot. Bonds7

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

(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 71009377) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID71009377
Molecular FormulaC24H23ClF2N4O4
Molecular Weight504.92 g/mol
Exact Mass504.14
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2nc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C24H23ClF2N4O4/c1-13(32)21-15-7-3-4-9-18(15)31(29-21)12-19(33)30-11-17(26)23(35-2)22(30)24(34)28-10-14-6-5-8-16(25)20(14)27/h3-9,17,22-23H,10-12H2,1-2H3,(H,28,34)/t17-,22-,23+/m0/s1
InChIKeyPBEQKRKKRLBAPC-PDIWNELESA-N
XLogP2.91
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 52.91
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-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 71009377) is (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)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-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is PBEQKRKKRLBAPC-PDIWNELESA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-13(32)21-15-7-3-4-9-18(15)31(29-21)12-19(33)30-11-17(26)23(35-2)22(30)24(34)28-10-14-6-5-8-16(25)20(14)27/h3-9,17,22-23H,10-12H2,1-2H3,(H,28,34)/t17-,22-,23+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 504.92 g/mol, XLogP of 2.91, 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-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71009377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).