3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid

C23H23FN2O3 — CID 91222630

IUPAC3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)C2(CC(C)(C)C)C=CC=N2)cn1
InChIInChI=1S/C23H23FN2O3/c1-14-17(10-16(21(28)29)11-18(14)24)19-7-6-15(12-25-19)20(27)23(8-5-9-26-23)13-22(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)
InChIKeyIZJQEZQIHLPGQR-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.89
Rot. Bonds5

About 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid

3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 91222630) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid
PubChem CID91222630
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)C2(CC(C)(C)C)C=CC=N2)cn1
InChIInChI=1S/C23H23FN2O3/c1-14-17(10-16(21(28)29)11-18(14)24)19-7-6-15(12-25-19)20(27)23(8-5-9-26-23)13-22(2,3)4/h5-12H,13H2,1-4H3,(H,28,29)
InChIKeyIZJQEZQIHLPGQR-UHFFFAOYSA-N
XLogP4.89
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid (CID 91222630) is 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)C2(CC(C)(C)C)C=CC=N2)cn1.
What is the InChIKey of 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is IZJQEZQIHLPGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14-17(10-16(21(28)29)11-18(14)24)19-7-6-15(12-25-19)20(27)23(8-5-9-26-23)13-22(2,3)4/h5-12H,13H2,1-4H3,(H,28,29).
What are the key properties of 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid?
3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 91222630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).