3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid

C30H27ClFN5O5 — CID 123518847

IUPAC3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCCC1CC(C(=O)Nc2cccc(-c3ccccc3Cl)c2F)N(C(=O)Cn2nc(C(N)=O)c3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C30H27ClFN5O5/c1-2-16-12-24(29(40)34-22-9-5-7-19(26(22)32)18-6-3-4-8-21(18)31)36(14-16)25(38)15-37-23-11-10-17(30(41)42)13-20(23)27(35-37)28(33)39/h3-11,13,16,24H,2,12,14-15H2,1H3,(H2,33,39)(H,34,40)(H,41,42)
InChIKeyQBUHYWYLFSSSGX-UHFFFAOYSA-N
MW592.03 g/mol
LogP4.56
Rot. Bonds8

About 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid

3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 123518847) has the molecular formula C30H27ClFN5O5 and a molecular weight of 592.03 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID123518847
Molecular FormulaC30H27ClFN5O5
Molecular Weight592.03 g/mol
Exact Mass591.17
IUPAC Name3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCCC1CC(C(=O)Nc2cccc(-c3ccccc3Cl)c2F)N(C(=O)Cn2nc(C(N)=O)c3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C30H27ClFN5O5/c1-2-16-12-24(29(40)34-22-9-5-7-19(26(22)32)18-6-3-4-8-21(18)31)36(14-16)25(38)15-37-23-11-10-17(30(41)42)13-20(23)27(35-37)28(33)39/h3-11,13,16,24H,2,12,14-15H2,1H3,(H2,33,39)(H,34,40)(H,41,42)
InChIKeyQBUHYWYLFSSSGX-UHFFFAOYSA-N
XLogP4.56
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.03
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US10717742, Example Ia-38
CID 129264143
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
CID 130299522
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylic acid
CID 130299602
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 130299914
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130299998
Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130300183
3-Acetyl-1-{2-[(2S,3S,4S)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-3-methoxy-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indazole-6-carboxylic acid
CID 68284403
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
CID 71009360
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
CID 71009631
3-Acetyl-1-(2-{(1R,3S,5R)-3-[(1R,2S)-2-(2-fluoro-phenyl)-cyclopropylcarbamoyl]-2-aza-bicyclo[3.1.0]hex-2-yl}-2-oxo-ethyl)-1H-indazole-6-carboxylic acid
CID 72943943
US10196354, Example 27A
CID 73295930
US9738655, Example 220
CID 117601273

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid (CID 123518847) is 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid is CCC1CC(C(=O)Nc2cccc(-c3ccccc3Cl)c2F)N(C(=O)Cn2nc(C(N)=O)c3cc(C(=O)O)ccc32)C1.
What is the InChIKey of 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is QBUHYWYLFSSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O5/c1-2-16-12-24(29(40)34-22-9-5-7-19(26(22)32)18-6-3-4-8-21(18)31)36(14-16)25(38)15-37-23-11-10-17(30(41)42)13-20(23)27(35-37)28(33)39/h3-11,13,16,24H,2,12,14-15H2,1H3,(H2,33,39)(H,34,40)(H,41,42).
What are the key properties of 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid?
3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 592.03 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-ethylpyrrolidin-1-yl]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 123518847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).