5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole

C37H36ClFN6O2 — CID 169168680

About 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole

5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole (PubChem CID 169168680) has the molecular formula C37H36ClFN6O2 and a molecular weight of 651.19 g/mol. Its IUPAC name is 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole.

Molecular Properties

• Compound Name: 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole
• PubChem CID: 169168680
• Molecular Formula: C37H36ClFN6O2
• Molecular Weight: 651.19 g/mol
• Exact Mass: 650.26
• IUPAC Name: 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole
• SMILES: Cc1[nH]nc2ccc(C3=CC4C(C=C3)N=C(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)N4CC3CCO3)cc12
• InChI: InChI=1S/C37H36ClFN6O2/c1-23-30-17-25(6-9-33(30)43-42-23)26-7-10-34-35(18-26)45(20-29-13-16-46-29)36(40-34)21-44-14-11-24(12-15-44)32-3-2-4-37(41-32)47-22-27-5-8-28(38)19-31(27)39/h2-11,17-19,29,34-35H,12-16,20-22H2,1H3,(H,42,43)
• InChIKey: PGZLXFSHAQXQHP-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 78.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.19
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole?

The IUPAC name of 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole (CID 169168680) is 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole.

What is the SMILES notation for 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole?

The canonical SMILES for 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole is Cc1[nH]nc2ccc(C3=CC4C(C=C3)N=C(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)N4CC3CCO3)cc12.

What is the InChIKey of 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole?

The InChIKey is PGZLXFSHAQXQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClFN6O2/c1-23-30-17-25(6-9-33(30)43-42-23)26-7-10-34-35(18-26)45(20-29-13-16-46-29)36(40-34)21-44-14-11-24(12-15-44)32-3-2-4-37(41-32)47-22-27-5-8-28(38)19-31(27)39/h2-11,17-19,29,34-35H,12-16,20-22H2,1H3,(H,42,43).

What are the key properties of 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole?

5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole has a molecular weight of 651.19 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-3a,7a-dihydrobenzimidazol-5-yl]-3-methyl-2H-indazole is sourced from PubChem (CID 169168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).