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

C30H29FN6O4 — CID 138525590

IUPAC1-[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
SMILESCC1(C)Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2O1
InChIInChI=1S/C30H29FN6O4/c1-30(2)12-18-3-5-21(11-26(18)41-30)35-29(40)25-10-20(31)14-37(25)27(38)16-36-15-23(28(32)39)22-9-17(4-6-24(22)36)19-7-8-33-34-13-19/h3-9,11,13,15,20,25H,10,12,14,16H2,1-2H3,(H2,32,39)(H,35,40)/t20-,25+/m1/s1
InChIKeyCLAAGEUJHHBNOT-NLFFAJNJSA-N
MW556.60 g/mol
LogP3.49
Rot. Bonds6

About 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

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 (PubChem CID 138525590) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID138525590
Molecular FormulaC30H29FN6O4
Molecular Weight556.60 g/mol
Exact Mass556.22
IUPAC Name1-[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
SMILESCC1(C)Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2O1
InChIInChI=1S/C30H29FN6O4/c1-30(2)12-18-3-5-21(11-26(18)41-30)35-29(40)25-10-20(31)14-37(25)27(38)16-36-15-23(28(32)39)22-9-17(4-6-24(22)36)19-7-8-33-34-13-19/h3-9,11,13,15,20,25H,10,12,14,16H2,1-2H3,(H2,32,39)(H,35,40)/t20-,25+/m1/s1
InChIKeyCLAAGEUJHHBNOT-NLFFAJNJSA-N
XLogP3.49
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2-ethyl-3-oxo-1H-isoindol-5-yl)-4-fluoropyrrolidine-2-carboxamide
CID 123312169
1-[2-[(2S,4R)-2-[(3-chlorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 139314113
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
(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
9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate
CID 146238422
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 118323531
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-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334483
1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118323753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2ccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cc(C(N)=O)c4cc(-c5ccnnc5)ccc43)cc2O1.
What is the InChIKey of 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?
The InChIKey is CLAAGEUJHHBNOT-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-30(2)12-18-3-5-21(11-26(18)41-30)35-29(40)25-10-20(31)14-37(25)27(38)16-36-15-23(28(32)39)22-9-17(4-6-24(22)36)19-7-8-33-34-13-19/h3-9,11,13,15,20,25H,10,12,14,16H2,1-2H3,(H2,32,39)(H,35,40)/t20-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.60 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138525590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).