5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C21H16FN5O4S — CID 91127604

IUPAC5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1
InChIInChI=1S/C21H16FN5O4S/c22-13-3-1-12(2-4-13)10-23-19(28)15-9-16(27-18(26-15)7-8-25-27)20(29)24-11-14-5-6-17(32-14)21(30)31/h1-9H,10-11H2,(H,23,28)(H,24,29)(H,30,31)
InChIKeySDGQXHMNLZORNX-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.49
Rot. Bonds7

About 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 91127604) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID91127604
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC Name5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1
InChIInChI=1S/C21H16FN5O4S/c22-13-3-1-12(2-4-13)10-23-19(28)15-9-16(27-18(26-15)7-8-25-27)20(29)24-11-14-5-6-17(32-14)21(30)31/h1-9H,10-11H2,(H,23,28)(H,24,29)(H,30,31)
InChIKeySDGQXHMNLZORNX-UHFFFAOYSA-N
XLogP2.49
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 91127604) is 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc(F)cc1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1.
What is the InChIKey of 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SDGQXHMNLZORNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-13-3-1-12(2-4-13)10-23-19(28)15-9-16(27-18(26-15)7-8-25-27)20(29)24-11-14-5-6-17(32-14)21(30)31/h1-9H,10-11H2,(H,23,28)(H,24,29)(H,30,31).
What are the key properties of 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91127604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).