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

C25H20F2N6O3 — CID 150800637

IUPAC2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazole-5-carboxylic acid
SMILESCOc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O
InChIInChI=1S/C25H20F2N6O3/c1-36-21-11-19-18(10-15(21)25(34)35)29-23(30-19)16-12-28-33-8-6-22(31-24(16)33)32-7-2-3-20(32)14-9-13(26)4-5-17(14)27/h4-6,8-12,20H,2-3,7H2,1H3,(H,29,30)(H,34,35)/t20-/m1/s1
InChIKeyKFTXFUDIRMVKIE-HXUWFJFHSA-N
MW490.47 g/mol
LogP4.60
Rot. Bonds5

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

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazole-5-carboxylic acid (PubChem CID 150800637) has the molecular formula C25H20F2N6O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-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-methoxy-3H-benzimidazole-5-carboxylic acid
PubChem CID150800637
Molecular FormulaC25H20F2N6O3
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazole-5-carboxylic acid
SMILESCOc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O
InChIInChI=1S/C25H20F2N6O3/c1-36-21-11-19-18(10-15(21)25(34)35)29-23(30-19)16-12-28-33-8-6-22(31-24(16)33)32-7-2-3-20(32)14-9-13(26)4-5-17(14)27/h4-6,8-12,20H,2-3,7H2,1H3,(H,29,30)(H,34,35)/t20-/m1/s1
InChIKeyKFTXFUDIRMVKIE-HXUWFJFHSA-N
XLogP4.60
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methoxy-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-methoxy-3H-benzimidazole-5-carboxylic acid (CID 150800637) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-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-methoxy-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-methoxy-3H-benzimidazole-5-carboxylic acid is COc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O.
What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazole-5-carboxylic acid?
The InChIKey is KFTXFUDIRMVKIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-36-21-11-19-18(10-15(21)25(34)35)29-23(30-19)16-12-28-33-8-6-22(31-24(16)33)32-7-2-3-20(32)14-9-13(26)4-5-17(14)27/h4-6,8-12,20H,2-3,7H2,1H3,(H,29,30)(H,34,35)/t20-/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-methoxy-3H-benzimidazole-5-carboxylic acid?
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazole-5-carboxylic acid has a molecular weight of 490.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxy-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150800637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).