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

C25H17F2N7O2 — CID 151420533

IUPAC6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid
SMILESN#Cc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O
InChIInChI=1S/C25H17F2N7O2/c26-14-3-4-18(27)16(9-14)21-2-1-6-33(21)22-5-7-34-24(32-22)17(12-29-34)23-30-19-8-13(11-28)15(25(35)36)10-20(19)31-23/h3-5,7-10,12,21H,1-2,6H2,(H,30,31)(H,35,36)/t21-/m1/s1
InChIKeyPALCJMGKWGVMML-OAQYLSRUSA-N
MW485.45 g/mol
LogP4.46
Rot. Bonds4

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

6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 151420533) has the molecular formula C25H17F2N7O2 and a molecular weight of 485.45 g/mol. Its IUPAC name is 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID151420533
Molecular FormulaC25H17F2N7O2
Molecular Weight485.45 g/mol
Exact Mass485.14
IUPAC Name6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid
SMILESN#Cc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O
InChIInChI=1S/C25H17F2N7O2/c26-14-3-4-18(27)16(9-14)21-2-1-6-33(21)22-5-7-34-24(32-22)17(12-29-34)23-30-19-8-13(11-28)15(25(35)36)10-20(19)31-23/h3-5,7-10,12,21H,1-2,6H2,(H,30,31)(H,35,36)/t21-/m1/s1
InChIKeyPALCJMGKWGVMML-OAQYLSRUSA-N
XLogP4.46
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid (CID 151420533) is 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid is N#Cc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O.
What is the InChIKey of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is PALCJMGKWGVMML-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H17F2N7O2/c26-14-3-4-18(27)16(9-14)21-2-1-6-33(21)22-5-7-34-24(32-22)17(12-29-34)23-30-19-8-13(11-28)15(25(35)36)10-20(19)31-23/h3-5,7-10,12,21H,1-2,6H2,(H,30,31)(H,35,36)/t21-/m1/s1.
What are the key properties of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?
6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 485.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 151420533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).