2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid

C27H32F2N4O4 — CID 69328939

IUPAC2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NC(C)(CCN3CCCC3)C(=O)O)cc21
InChIInChI=1S/C27H32F2N4O4/c1-17(2)16-33-22-14-20(25(34)31-27(3,26(35)36)8-11-32-9-4-5-10-32)24(12-18(22)15-30-33)37-23-7-6-19(28)13-21(23)29/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyJEKFONVUNJMNKK-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.82
Rot. Bonds10

About 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid

2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 69328939) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid
PubChem CID69328939
Molecular FormulaC27H32F2N4O4
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NC(C)(CCN3CCCC3)C(=O)O)cc21
InChIInChI=1S/C27H32F2N4O4/c1-17(2)16-33-22-14-20(25(34)31-27(3,26(35)36)8-11-32-9-4-5-10-32)24(12-18(22)15-30-33)37-23-7-6-19(28)13-21(23)29/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyJEKFONVUNJMNKK-UHFFFAOYSA-N
XLogP4.82
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid (CID 69328939) is 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NC(C)(CCN3CCCC3)C(=O)O)cc21.
What is the InChIKey of 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is JEKFONVUNJMNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-17(2)16-33-22-14-20(25(34)31-27(3,26(35)36)8-11-32-9-4-5-10-32)24(12-18(22)15-30-33)37-23-7-6-19(28)13-21(23)29/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid?
2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 514.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 69328939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).