5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C14H13F2N5O3 — CID 166725871

IUPAC5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(N3C(=O)N[C@@H]4[C@H]3CCCC4(F)F)ccn2n1
InChIInChI=1S/C14H13F2N5O3/c15-14(16)4-1-2-8-11(14)18-13(24)21(8)9-3-5-20-10(17-9)6-7(19-20)12(22)23/h3,5-6,8,11H,1-2,4H2,(H,18,24)(H,22,23)/t8-,11-/m1/s1
InChIKeyQUXLKUAQQMTACV-LDYMZIIASA-N
MW337.29 g/mol
LogP1.51
Rot. Bonds2

About 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 166725871) has the molecular formula C14H13F2N5O3 and a molecular weight of 337.29 g/mol. Its IUPAC name is 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID166725871
Molecular FormulaC14H13F2N5O3
Molecular Weight337.29 g/mol
Exact Mass337.10
IUPAC Name5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(N3C(=O)N[C@@H]4[C@H]3CCCC4(F)F)ccn2n1
InChIInChI=1S/C14H13F2N5O3/c15-14(16)4-1-2-8-11(14)18-13(24)21(8)9-3-5-20-10(17-9)6-7(19-20)12(22)23/h3,5-6,8,11H,1-2,4H2,(H,18,24)(H,22,23)/t8-,11-/m1/s1
InChIKeyQUXLKUAQQMTACV-LDYMZIIASA-N
XLogP1.51
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 166725871) is 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(N3C(=O)N[C@@H]4[C@H]3CCCC4(F)F)ccn2n1.
What is the InChIKey of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is QUXLKUAQQMTACV-LDYMZIIASA-N. The full InChI is InChI=1S/C14H13F2N5O3/c15-14(16)4-1-2-8-11(14)18-13(24)21(8)9-3-5-20-10(17-9)6-7(19-20)12(22)23/h3,5-6,8,11H,1-2,4H2,(H,18,24)(H,22,23)/t8-,11-/m1/s1.
What are the key properties of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 337.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 166725871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).