4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid

C30H33FN4O4 — CID 143161471

IUPAC4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(C(C)(C)C(=O)N3CCC(c4ccncc4C(=O)O)C3)c(F)c2)cn1
InChIInChI=1S/C30H33FN4O4/c1-5-34(6-2)27(36)26-10-8-20(16-33-26)19-7-9-24(25(31)15-19)30(3,4)29(39)35-14-12-21(18-35)22-11-13-32-17-23(22)28(37)38/h7-11,13,15-17,21H,5-6,12,14,18H2,1-4H3,(H,37,38)
InChIKeyLROFODZKEXMXAZ-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.76
Rot. Bonds8

About 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid

4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid (PubChem CID 143161471) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
PubChem CID143161471
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(C(C)(C)C(=O)N3CCC(c4ccncc4C(=O)O)C3)c(F)c2)cn1
InChIInChI=1S/C30H33FN4O4/c1-5-34(6-2)27(36)26-10-8-20(16-33-26)19-7-9-24(25(31)15-19)30(3,4)29(39)35-14-12-21(18-35)22-11-13-32-17-23(22)28(37)38/h7-11,13,15-17,21H,5-6,12,14,18H2,1-4H3,(H,37,38)
InChIKeyLROFODZKEXMXAZ-UHFFFAOYSA-N
XLogP4.76
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid (CID 143161471) is 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid is CCN(CC)C(=O)c1ccc(-c2ccc(C(C)(C)C(=O)N3CCC(c4ccncc4C(=O)O)C3)c(F)c2)cn1.
What is the InChIKey of 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid?
The InChIKey is LROFODZKEXMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-5-34(6-2)27(36)26-10-8-20(16-33-26)19-7-9-24(25(31)15-19)30(3,4)29(39)35-14-12-21(18-35)22-11-13-32-17-23(22)28(37)38/h7-11,13,15-17,21H,5-6,12,14,18H2,1-4H3,(H,37,38).
What are the key properties of 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid?
4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid has a molecular weight of 532.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143161471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).