1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

C31H28F2N6O4 — CID 126654047

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccnnc4)ccc32)oc2ccc(F)cc12
InChIInChI=1S/C31H28F2N6O4/c1-16-22-10-20(32)4-6-27(22)43-29(16)17(2)37-31(42)26-11-21(33)13-39(26)28(40)15-38-14-24(30(34)41)23-9-18(3-5-25(23)38)19-7-8-35-36-12-19/h3-10,12,14,17,21,26H,11,13,15H2,1-2H3,(H2,34,41)(H,37,42)/t17-,21-,26+/m1/s1
InChIKeyTYGDFBCXFRQFBA-GZAUMTHMSA-N
MW586.60 g/mol
LogP4.21
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (PubChem CID 126654047) has the molecular formula C31H28F2N6O4 and a molecular weight of 586.60 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
PubChem CID126654047
Molecular FormulaC31H28F2N6O4
Molecular Weight586.60 g/mol
Exact Mass586.21
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccnnc4)ccc32)oc2ccc(F)cc12
InChIInChI=1S/C31H28F2N6O4/c1-16-22-10-20(32)4-6-27(22)43-29(16)17(2)37-31(42)26-11-21(33)13-39(26)28(40)15-38-14-24(30(34)41)23-9-18(3-5-25(23)38)19-7-8-35-36-12-19/h3-10,12,14,17,21,26H,11,13,15H2,1-2H3,(H2,34,41)(H,37,42)/t17-,21-,26+/m1/s1
InChIKeyTYGDFBCXFRQFBA-GZAUMTHMSA-N
XLogP4.21
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide with MolForge

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Related Compounds

(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
1-[2-[(2S,4R)-4-fluoro-2-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118323432
1-[2-[(2S,4R)-4-fluoro-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 138626418
1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 139314119
1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 138525590
1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 139314113
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide
CID 144912301
1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 126654044
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)-4-fluoropyrrolidine-2-carboxamide
CID 123758107
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
CID 123312169
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 118323484
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide (CID 126654047) is 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is Cc1c([C@@H](C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccnnc4)ccc32)oc2ccc(F)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
The InChIKey is TYGDFBCXFRQFBA-GZAUMTHMSA-N. The full InChI is InChI=1S/C31H28F2N6O4/c1-16-22-10-20(32)4-6-27(22)43-29(16)17(2)37-31(42)26-11-21(33)13-39(26)28(40)15-38-14-24(30(34)41)23-9-18(3-5-25(23)38)19-7-8-35-36-12-19/h3-10,12,14,17,21,26H,11,13,15H2,1-2H3,(H2,34,41)(H,37,42)/t17-,21-,26+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide is sourced from PubChem (CID 126654047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).