N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H17FN6O — CID 44530644

IUPACN-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1)c1cnn2cccnc12
InChIInChI=1S/C26H17FN6O/c27-19-7-10-22-23(14-19)32-24(31-22)18-4-1-3-17(13-18)16-5-8-20(9-6-16)30-26(34)21-15-29-33-12-2-11-28-25(21)33/h1-15H,(H,30,34)(H,31,32)
InChIKeyKRTNXWCJNRSDHO-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.33
Rot. Bonds4

About N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 44530644) has the molecular formula C26H17FN6O and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID44530644
Molecular FormulaC26H17FN6O
Molecular Weight448.46 g/mol
Exact Mass448.14
IUPAC NameN-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1)c1cnn2cccnc12
InChIInChI=1S/C26H17FN6O/c27-19-7-10-22-23(14-19)32-24(31-22)18-4-1-3-17(13-18)16-5-8-20(9-6-16)30-26(34)21-15-29-33-12-2-11-28-25(21)33/h1-15H,(H,30,34)(H,31,32)
InChIKeyKRTNXWCJNRSDHO-UHFFFAOYSA-N
XLogP5.33
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 44530644) is N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1)c1cnn2cccnc12.
What is the InChIKey of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KRTNXWCJNRSDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN6O/c27-19-7-10-22-23(14-19)32-24(31-22)18-4-1-3-17(13-18)16-5-8-20(9-6-16)30-26(34)21-15-29-33-12-2-11-28-25(21)33/h1-15H,(H,30,34)(H,31,32).
What are the key properties of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 44530644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).