(2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile

C22H16F2N4O — CID 122433398

IUPAC(2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile
SMILESCc1ccc2c(oc3ncccc32)c1N1c2cc(F)c(C#N)c(F)c2N(C)[C@@H]1C
InChIInChI=1S/C22H16F2N4O/c1-11-6-7-13-14-5-4-8-26-22(14)29-21(13)19(11)28-12(2)27(3)20-17(28)9-16(23)15(10-25)18(20)24/h4-9,12H,1-3H3/t12-/m0/s1
InChIKeyFKPXPJDNCIYBAR-LBPRGKRZSA-N
MW390.39 g/mol
LogP5.37
Rot. Bonds1

About (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile

(2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile (PubChem CID 122433398) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name(2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile
PubChem CID122433398
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name(2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile
SMILESCc1ccc2c(oc3ncccc32)c1N1c2cc(F)c(C#N)c(F)c2N(C)[C@@H]1C
InChIInChI=1S/C22H16F2N4O/c1-11-6-7-13-14-5-4-8-26-22(14)29-21(13)19(11)28-12(2)27(3)20-17(28)9-16(23)15(10-25)18(20)24/h4-9,12H,1-3H3/t12-/m0/s1
InChIKeyFKPXPJDNCIYBAR-LBPRGKRZSA-N
XLogP5.37
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile?
The IUPAC name of (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile (CID 122433398) is (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile.
What is the SMILES notation for (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile?
The canonical SMILES for (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile is Cc1ccc2c(oc3ncccc32)c1N1c2cc(F)c(C#N)c(F)c2N(C)[C@@H]1C.
What is the InChIKey of (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile?
The InChIKey is FKPXPJDNCIYBAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-11-6-7-13-14-5-4-8-26-22(14)29-21(13)19(11)28-12(2)27(3)20-17(28)9-16(23)15(10-25)18(20)24/h4-9,12H,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile?
(2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile has a molecular weight of 390.39 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,6-difluoro-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 122433398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).