2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C27H26FN5O — CID 90419956

IUPAC2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4nc5ccccc5[nH]4)CC3)cc12
InChIInChI=1S/C27H26FN5O/c1-34-25-7-6-18(28)14-20(25)19-8-11-29-27-21(19)15-24(32-27)17-9-12-33(13-10-17)16-26-30-22-4-2-3-5-23(22)31-26/h2-8,11,14-15,17H,9-10,12-13,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyJJMKCUFCICQQSS-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.63
Rot. Bonds5

About 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419956) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419956
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4nc5ccccc5[nH]4)CC3)cc12
InChIInChI=1S/C27H26FN5O/c1-34-25-7-6-18(28)14-20(25)19-8-11-29-27-21(19)15-24(32-27)17-9-12-33(13-10-17)16-26-30-22-4-2-3-5-23(22)31-26/h2-8,11,14-15,17H,9-10,12-13,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyJJMKCUFCICQQSS-UHFFFAOYSA-N
XLogP5.63
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90419956) is 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(Cc4nc5ccccc5[nH]4)CC3)cc12.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JJMKCUFCICQQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-34-25-7-6-18(28)14-20(25)19-8-11-29-27-21(19)15-24(32-27)17-9-12-33(13-10-17)16-26-30-22-4-2-3-5-23(22)31-26/h2-8,11,14-15,17H,9-10,12-13,16H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 455.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).