5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C22H14F5N5O4S — CID 12001964

IUPAC5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1
InChIInChI=1S/C22H14F5N5O4S/c23-13-3-1-10(5-12(13)22(25,26)27)7-28-19(33)15-6-16(32-18(31-15)14(24)9-30-32)20(34)29-8-11-2-4-17(37-11)21(35)36/h1-6,9H,7-8H2,(H,28,33)(H,29,34)(H,35,36)
InChIKeyXLVJDDPOUYCSSO-UHFFFAOYSA-N
MW539.44 g/mol
LogP3.65
Rot. Bonds7

About 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 12001964) has the molecular formula C22H14F5N5O4S and a molecular weight of 539.44 g/mol. Its IUPAC name is 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID12001964
Molecular FormulaC22H14F5N5O4S
Molecular Weight539.44 g/mol
Exact Mass539.07
IUPAC Name5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1
InChIInChI=1S/C22H14F5N5O4S/c23-13-3-1-10(5-12(13)22(25,26)27)7-28-19(33)15-6-16(32-18(31-15)14(24)9-30-32)20(34)29-8-11-2-4-17(37-11)21(35)36/h1-6,9H,7-8H2,(H,28,33)(H,29,34)(H,35,36)
InChIKeyXLVJDDPOUYCSSO-UHFFFAOYSA-N
XLogP3.65
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 12001964) is 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1.
What is the InChIKey of 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is XLVJDDPOUYCSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N5O4S/c23-13-3-1-10(5-12(13)22(25,26)27)7-28-19(33)15-6-16(32-18(31-15)14(24)9-30-32)20(34)29-8-11-2-4-17(37-11)21(35)36/h1-6,9H,7-8H2,(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 539.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 12001964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).