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

C21H15F2N5O4S — CID 12001968

IUPAC5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1
InChIInChI=1S/C21H15F2N5O4S/c22-13-3-1-11(7-14(13)23)9-24-19(29)15-8-16(28-18(27-15)5-6-26-28)20(30)25-10-12-2-4-17(33-12)21(31)32/h1-8H,9-10H2,(H,24,29)(H,25,30)(H,31,32)
InChIKeyVKCNHRPSCDNSAF-UHFFFAOYSA-N
MW471.45 g/mol
LogP2.63
Rot. Bonds7

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

5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 12001968) has the molecular formula C21H15F2N5O4S and a molecular weight of 471.45 g/mol. Its IUPAC name is 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID12001968
Molecular FormulaC21H15F2N5O4S
Molecular Weight471.45 g/mol
Exact Mass471.08
IUPAC Name5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1
InChIInChI=1S/C21H15F2N5O4S/c22-13-3-1-11(7-14(13)23)9-24-19(29)15-8-16(28-18(27-15)5-6-26-28)20(30)25-10-12-2-4-17(33-12)21(31)32/h1-8H,9-10H2,(H,24,29)(H,25,30)(H,31,32)
InChIKeyVKCNHRPSCDNSAF-UHFFFAOYSA-N
XLogP2.63
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 12001968) is 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1.
What is the InChIKey of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is VKCNHRPSCDNSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O4S/c22-13-3-1-11(7-14(13)23)9-24-19(29)15-8-16(28-18(27-15)5-6-26-28)20(30)25-10-12-2-4-17(33-12)21(31)32/h1-8H,9-10H2,(H,24,29)(H,25,30)(H,31,32).
What are the key properties of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 471.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 12001968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).