2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid

C22H21FN4O3S — CID 46184845

IUPAC2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C22H21FN4O3S/c1-13-16(11-24-22(25-13)27-8-3-2-4-9-27)17-12-31-20(18(17)21(29)30)26-19(28)14-6-5-7-15(23)10-14/h5-7,10-12H,2-4,8-9H2,1H3,(H,26,28)(H,29,30)
InChIKeyHMZPHOIOSZYYDQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.59
Rot. Bonds5

About 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid

2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (PubChem CID 46184845) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
PubChem CID46184845
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
SMILESCc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C22H21FN4O3S/c1-13-16(11-24-22(25-13)27-8-3-2-4-9-27)17-12-31-20(18(17)21(29)30)26-19(28)14-6-5-7-15(23)10-14/h5-7,10-12H,2-4,8-9H2,1H3,(H,26,28)(H,29,30)
InChIKeyHMZPHOIOSZYYDQ-UHFFFAOYSA-N
XLogP4.59
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid (CID 46184845) is 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is Cc1nc(N2CCCCC2)ncc1-c1csc(NC(=O)c2cccc(F)c2)c1C(=O)O.
What is the InChIKey of 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
The InChIKey is HMZPHOIOSZYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-13-16(11-24-22(25-13)27-8-3-2-4-9-27)17-12-31-20(18(17)21(29)30)26-19(28)14-6-5-7-15(23)10-14/h5-7,10-12H,2-4,8-9H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid?
2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorobenzoyl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 46184845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).