(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide

C30H24F2N6O3 — CID 135221643

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4nccnc4c3)c2F)c2ccccc12
InChIInChI=1S/C30H24F2N6O3/c1-17(39)29-21-5-2-3-8-25(21)38(36-29)16-27(40)37-15-19(31)14-26(37)30(41)35-23-7-4-6-20(28(23)32)18-9-10-22-24(13-18)34-12-11-33-22/h2-13,19,26H,14-16H2,1H3,(H,35,41)/t19-,26+/m1/s1
InChIKeyUWUBBXMSLUNCLO-BCHFMIIMSA-N
MW554.56 g/mol
LogP4.57
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 135221643) has the molecular formula C30H24F2N6O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID135221643
Molecular FormulaC30H24F2N6O3
Molecular Weight554.56 g/mol
Exact Mass554.19
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4nccnc4c3)c2F)c2ccccc12
InChIInChI=1S/C30H24F2N6O3/c1-17(39)29-21-5-2-3-8-25(21)38(36-29)16-27(40)37-15-19(31)14-26(37)30(41)35-23-7-4-6-20(28(23)32)18-9-10-22-24(13-18)34-12-11-33-22/h2-13,19,26H,14-16H2,1H3,(H,35,41)/t19-,26+/m1/s1
InChIKeyUWUBBXMSLUNCLO-BCHFMIIMSA-N
XLogP4.57
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide (CID 135221643) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4nccnc4c3)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is UWUBBXMSLUNCLO-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H24F2N6O3/c1-17(39)29-21-5-2-3-8-25(21)38(36-29)16-27(40)37-15-19(31)14-26(37)30(41)35-23-7-4-6-20(28(23)32)18-9-10-22-24(13-18)34-12-11-33-22/h2-13,19,26H,14-16H2,1H3,(H,35,41)/t19-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 554.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoro-N-(2-fluoro-3-quinoxalin-6-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135221643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).