2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid

C24H16F4N6O2 — CID 151340060

IUPAC2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F
InChIInChI=1S/C24H16F4N6O2/c25-11-3-4-15(26)12(8-11)17-2-1-6-33(17)18-5-7-34-23(31-18)14(10-29-34)22-30-16-9-13(24(35)36)19(27)20(28)21(16)32-22/h3-5,7-10,17H,1-2,6H2,(H,30,32)(H,35,36)/t17-/m1/s1
InChIKeyOKGZJQXXTLJWOE-QGZVFWFLSA-N
MW496.42 g/mol
LogP4.87
Rot. Bonds4

About 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid (PubChem CID 151340060) has the molecular formula C24H16F4N6O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid
PubChem CID151340060
Molecular FormulaC24H16F4N6O2
Molecular Weight496.42 g/mol
Exact Mass496.13
IUPAC Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F
InChIInChI=1S/C24H16F4N6O2/c25-11-3-4-15(26)12(8-11)17-2-1-6-33(17)18-5-7-34-23(31-18)14(10-29-34)22-30-16-9-13(24(35)36)19(27)20(28)21(16)32-22/h3-5,7-10,17H,1-2,6H2,(H,30,32)(H,35,36)/t17-/m1/s1
InChIKeyOKGZJQXXTLJWOE-QGZVFWFLSA-N
XLogP4.87
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid (CID 151340060) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid is O=C(O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F.
What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is OKGZJQXXTLJWOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H16F4N6O2/c25-11-3-4-15(26)12(8-11)17-2-1-6-33(17)18-5-7-34-23(31-18)14(10-29-34)22-30-16-9-13(24(35)36)19(27)20(28)21(16)32-22/h3-5,7-10,17H,1-2,6H2,(H,30,32)(H,35,36)/t17-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid?
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 496.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 151340060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).