5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid

C27H22FN3O4 — CID 171836532

IUPAC5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(-c2cc(C(=O)Nc3ccc(COCc4ccccc4)c(F)c3)ccn2)cc1C(=O)O
InChIInChI=1S/C27H22FN3O4/c1-17-23(27(33)34)11-21(14-30-17)25-12-19(9-10-29-25)26(32)31-22-8-7-20(24(28)13-22)16-35-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,31,32)(H,33,34)
InChIKeyZZRKGURMMKRQIR-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.26
Rot. Bonds8

About 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid

5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid (PubChem CID 171836532) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid
PubChem CID171836532
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(-c2cc(C(=O)Nc3ccc(COCc4ccccc4)c(F)c3)ccn2)cc1C(=O)O
InChIInChI=1S/C27H22FN3O4/c1-17-23(27(33)34)11-21(14-30-17)25-12-19(9-10-29-25)26(32)31-22-8-7-20(24(28)13-22)16-35-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,31,32)(H,33,34)
InChIKeyZZRKGURMMKRQIR-UHFFFAOYSA-N
XLogP5.26
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid (CID 171836532) is 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid is Cc1ncc(-c2cc(C(=O)Nc3ccc(COCc4ccccc4)c(F)c3)ccn2)cc1C(=O)O.
What is the InChIKey of 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is ZZRKGURMMKRQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-17-23(27(33)34)11-21(14-30-17)25-12-19(9-10-29-25)26(32)31-22-8-7-20(24(28)13-22)16-35-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid?
5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 471.49 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 171836532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).