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

C17H13F2N5O4 — CID 59462863

IUPAC2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ccnn12
InChIInChI=1S/C17H13F2N5O4/c18-10-2-1-9(5-11(10)19)7-20-16(27)12-6-13(17(28)21-8-15(25)26)24-14(23-12)3-4-22-24/h1-6H,7-8H2,(H,20,27)(H,21,28)(H,25,26)
InChIKeyUSHRFNBUBPFHBB-UHFFFAOYSA-N
MW389.32 g/mol
LogP0.75
Rot. Bonds6

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

2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid (PubChem CID 59462863) has the molecular formula C17H13F2N5O4 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid
PubChem CID59462863
Molecular FormulaC17H13F2N5O4
Molecular Weight389.32 g/mol
Exact Mass389.09
IUPAC Name2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ccnn12
InChIInChI=1S/C17H13F2N5O4/c18-10-2-1-9(5-11(10)19)7-20-16(27)12-6-13(17(28)21-8-15(25)26)24-14(23-12)3-4-22-24/h1-6H,7-8H2,(H,20,27)(H,21,28)(H,25,26)
InChIKeyUSHRFNBUBPFHBB-UHFFFAOYSA-N
XLogP0.75
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143588726
7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461363
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 143588654
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 90695501
dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158473485
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59460882
5-N-[(3,4-difluorophenyl)methyl]-3-methyl-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588719
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
7-N-[(2-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461521
7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
(1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90685400

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid (CID 59462863) is 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ccnn12.
What is the InChIKey of 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid?
The InChIKey is USHRFNBUBPFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O4/c18-10-2-1-9(5-11(10)19)7-20-16(27)12-6-13(17(28)21-8-15(25)26)24-14(23-12)3-4-22-24/h1-6H,7-8H2,(H,20,27)(H,21,28)(H,25,26).
What are the key properties of 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid?
2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid has a molecular weight of 389.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 59462863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).