2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole

C27H19F2N5 — CID 158851579

IUPAC2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(-c3cc(-c4cccn5c(-c6cccc(F)c6F)ncc45)cnc3C)[nH]c2c1
InChIInChI=1S/C27H19F2N5/c1-15-8-9-22-23(11-15)33-26(32-22)20-12-17(13-30-16(20)2)18-6-4-10-34-24(18)14-31-27(34)19-5-3-7-21(28)25(19)29/h3-14H,1-2H3,(H,32,33)
InChIKeyPXWYBBKCPDHBHY-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.50
Rot. Bonds3

About 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole

2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole (PubChem CID 158851579) has the molecular formula C27H19F2N5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole
PubChem CID158851579
Molecular FormulaC27H19F2N5
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(-c3cc(-c4cccn5c(-c6cccc(F)c6F)ncc45)cnc3C)[nH]c2c1
InChIInChI=1S/C27H19F2N5/c1-15-8-9-22-23(11-15)33-26(32-22)20-12-17(13-30-16(20)2)18-6-4-10-34-24(18)14-31-27(34)19-5-3-7-21(28)25(19)29/h3-14H,1-2H3,(H,32,33)
InChIKeyPXWYBBKCPDHBHY-UHFFFAOYSA-N
XLogP6.50
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole (CID 158851579) is 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(-c3cc(-c4cccn5c(-c6cccc(F)c6F)ncc45)cnc3C)[nH]c2c1.
What is the InChIKey of 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole?
The InChIKey is PXWYBBKCPDHBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5/c1-15-8-9-22-23(11-15)33-26(32-22)20-12-17(13-30-16(20)2)18-6-4-10-34-24(18)14-31-27(34)19-5-3-7-21(28)25(19)29/h3-14H,1-2H3,(H,32,33).
What are the key properties of 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole?
2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole has a molecular weight of 451.48 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-3-pyridinyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 158851579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).