(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide

C32H29F2N5O4 — CID 118323533

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC(C)c2oc3ccc(F)cc3c2C)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H29F2N5O4/c1-17-24-11-22(33)5-7-29(24)43-31(17)18(2)37-32(42)28-12-23(34)14-39(28)30(41)16-38-15-26(19(3)40)25-10-20(4-6-27(25)38)21-8-9-35-36-13-21/h4-11,13,15,18,23,28H,12,14,16H2,1-3H3,(H,37,42)/t18?,23-,28+/m1/s1
InChIKeyPVDFVXKXFOCKJE-APRMAWDYSA-N
MW585.61 g/mol
LogP5.31
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 118323533) has the molecular formula C32H29F2N5O4 and a molecular weight of 585.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID118323533
Molecular FormulaC32H29F2N5O4
Molecular Weight585.61 g/mol
Exact Mass585.22
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC(C)c2oc3ccc(F)cc3c2C)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H29F2N5O4/c1-17-24-11-22(33)5-7-29(24)43-31(17)18(2)37-32(42)28-12-23(34)14-39(28)30(41)16-38-15-26(19(3)40)25-10-20(4-6-27(25)38)21-8-9-35-36-13-21/h4-11,13,15,18,23,28H,12,14,16H2,1-3H3,(H,37,42)/t18?,23-,28+/m1/s1
InChIKeyPVDFVXKXFOCKJE-APRMAWDYSA-N
XLogP5.31
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]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-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 118323533) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC(C)c2oc3ccc(F)cc3c2C)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is PVDFVXKXFOCKJE-APRMAWDYSA-N. The full InChI is InChI=1S/C32H29F2N5O4/c1-17-24-11-22(33)5-7-29(24)43-31(17)18(2)37-32(42)28-12-23(34)14-39(28)30(41)16-38-15-26(19(3)40)25-10-20(4-6-27(25)38)21-8-9-35-36-13-21/h4-11,13,15,18,23,28H,12,14,16H2,1-3H3,(H,37,42)/t18?,23-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 585.61 g/mol, XLogP of 5.31, 7 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-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).