1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid

C16H15F2NO3 — CID 59576366

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
SMILESCC(C)C(=O)c1cc(C(=O)O)n(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15F2NO3/c1-9(2)15(20)11-6-14(16(21)22)19(8-11)7-10-3-4-12(17)13(18)5-10/h3-6,8-9H,7H2,1-2H3,(H,21,22)
InChIKeyUSDQRZSYXRZGMP-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.35
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid (PubChem CID 59576366) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
PubChem CID59576366
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
SMILESCC(C)C(=O)c1cc(C(=O)O)n(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15F2NO3/c1-9(2)15(20)11-6-14(16(21)22)19(8-11)7-10-3-4-12(17)13(18)5-10/h3-6,8-9H,7H2,1-2H3,(H,21,22)
InChIKeyUSDQRZSYXRZGMP-UHFFFAOYSA-N
XLogP3.35
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82918341
6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 25126536
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
CID 67486993
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351
4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
CID 82919579
1-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carboxylic acid
CID 174606003
1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 68771658
4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 114605251

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid (CID 59576366) is 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid is CC(C)C(=O)c1cc(C(=O)O)n(Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid?
The InChIKey is USDQRZSYXRZGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c1-9(2)15(20)11-6-14(16(21)22)19(8-11)7-10-3-4-12(17)13(18)5-10/h3-6,8-9H,7H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 59576366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).