(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

C28H22F4N6O5 — CID 130191141

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(Nc3cnccn3)cc12
InChIInChI=1S/C28H22F4N6O5/c1-14(39)18-12-37(21-3-2-16(7-17(18)21)35-25-10-33-4-5-34-25)13-26(40)38-11-15(29)6-22(38)27(41)36-20-9-24-23(8-19(20)30)42-28(31,32)43-24/h2-5,7-10,12,15,22H,6,11,13H2,1H3,(H,34,35)(H,36,41)/t15-,22+/m1/s1
InChIKeyOUWMVHZGFGJEIB-QRQCRPRQSA-N
MW598.51 g/mol
LogP4.42
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 130191141) has the molecular formula C28H22F4N6O5 and a molecular weight of 598.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
PubChem CID130191141
Molecular FormulaC28H22F4N6O5
Molecular Weight598.51 g/mol
Exact Mass598.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(Nc3cnccn3)cc12
InChIInChI=1S/C28H22F4N6O5/c1-14(39)18-12-37(21-3-2-16(7-17(18)21)35-25-10-33-4-5-34-25)13-26(40)38-11-15(29)6-22(38)27(41)36-20-9-24-23(8-19(20)30)42-28(31,32)43-24/h2-5,7-10,12,15,22H,6,11,13H2,1H3,(H,34,35)(H,36,41)/t15-,22+/m1/s1
InChIKeyOUWMVHZGFGJEIB-QRQCRPRQSA-N
XLogP4.42
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide (CID 130191141) is (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc3c(cc2F)OC(F)(F)O3)c2ccc(Nc3cnccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is OUWMVHZGFGJEIB-QRQCRPRQSA-N. The full InChI is InChI=1S/C28H22F4N6O5/c1-14(39)18-12-37(21-3-2-16(7-17(18)21)35-25-10-33-4-5-34-25)13-26(40)38-11-15(29)6-22(38)27(41)36-20-9-24-23(8-19(20)30)42-28(31,32)43-24/h2-5,7-10,12,15,22H,6,11,13H2,1H3,(H,34,35)(H,36,41)/t15-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 598.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 130191141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).