6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole

C33H28F2N6 — CID 11432755

IUPAC6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESFc1ccc2nc(C3CCN(Cc4ccc(-c5nc(F)c(-c6ncc[nH]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C33H28F2N6/c34-25-10-11-28-29(18-25)39-32(38-28)24-12-16-41(17-13-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)19-27(31(35)40-30)33-36-14-15-37-33/h1-11,14-15,18-19,24H,12-13,16-17,20H2,(H,36,37)(H,38,39)
InChIKeySRTGQVPFSVLQQN-UHFFFAOYSA-N
MW546.63 g/mol
LogP7.34
Rot. Bonds6

About 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole

6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (PubChem CID 11432755) has the molecular formula C33H28F2N6 and a molecular weight of 546.63 g/mol. Its IUPAC name is 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
PubChem CID11432755
Molecular FormulaC33H28F2N6
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC Name6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESFc1ccc2nc(C3CCN(Cc4ccc(-c5nc(F)c(-c6ncc[nH]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C33H28F2N6/c34-25-10-11-28-29(18-25)39-32(38-28)24-12-16-41(17-13-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)19-27(31(35)40-30)33-36-14-15-37-33/h1-11,14-15,18-19,24H,12-13,16-17,20H2,(H,36,37)(H,38,39)
InChIKeySRTGQVPFSVLQQN-UHFFFAOYSA-N
XLogP7.34
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (CID 11432755) is 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole is Fc1ccc2nc(C3CCN(Cc4ccc(-c5nc(F)c(-c6ncc[nH]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1.
What is the InChIKey of 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The InChIKey is SRTGQVPFSVLQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6/c34-25-10-11-28-29(18-25)39-32(38-28)24-12-16-41(17-13-24)20-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)19-27(31(35)40-30)33-36-14-15-37-33/h1-11,14-15,18-19,24H,12-13,16-17,20H2,(H,36,37)(H,38,39).
What are the key properties of 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole has a molecular weight of 546.63 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 11432755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).