2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane

C35H36ClFN8O3 — CID 169168648

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane
SMILESC1COC1.Cn1c(CN2CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)N/C3=N/C=C\N/C=N\C3)ccc21
InChIInChI=1S/C32H30ClFN8O2.C3H6O/c1-41-28-8-6-22(32(43)40-29-17-36-20-35-11-12-37-29)15-27(28)38-30(41)18-42-13-9-21(10-14-42)26-3-2-4-31(39-26)44-19-23-5-7-24(33)16-25(23)34;1-2-4-3-1/h2-9,11-12,15-16,20H,10,13-14,17-19H2,1H3,(H,35,36)(H,37,40,43);1-3H2/b12-11-;
InChIKeyZBQWDXNZPLENLY-AFEZEDKISA-N
MW671.18 g/mol
LogP5.27
Rot. Bonds7

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane (PubChem CID 169168648) has the molecular formula C35H36ClFN8O3 and a molecular weight of 671.18 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane
PubChem CID169168648
Molecular FormulaC35H36ClFN8O3
Molecular Weight671.18 g/mol
Exact Mass670.26
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane
SMILESC1COC1.Cn1c(CN2CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)N/C3=N/C=C\N/C=N\C3)ccc21
InChIInChI=1S/C32H30ClFN8O2.C3H6O/c1-41-28-8-6-22(32(43)40-29-17-36-20-35-11-12-37-29)15-27(28)38-30(41)18-42-13-9-21(10-14-42)26-3-2-4-31(39-26)44-19-23-5-7-24(33)16-25(23)34;1-2-4-3-1/h2-9,11-12,15-16,20H,10,13-14,17-19H2,1H3,(H,35,36)(H,37,40,43);1-3H2/b12-11-;
InChIKeyZBQWDXNZPLENLY-AFEZEDKISA-N
XLogP5.27
TPSA118.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.18
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane with MolForge

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Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678504
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678752
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4-fluoro-3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678528
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide
CID 168678750
CID 169168614
CID 169168614
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-methyl-1-sulfanylbenzimidazole
CID 169168324
3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide
CID 169169205
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane
CID 169169156
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
CID 170129206
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
CID 169169178
CID 169169178

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane (CID 169168648) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane is C1COC1.Cn1c(CN2CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)N/C3=N/C=C\N/C=N\C3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane?
The InChIKey is ZBQWDXNZPLENLY-AFEZEDKISA-N. The full InChI is InChI=1S/C32H30ClFN8O2.C3H6O/c1-41-28-8-6-22(32(43)40-29-17-36-20-35-11-12-37-29)15-27(28)38-30(41)18-42-13-9-21(10-14-42)26-3-2-4-31(39-26)44-19-23-5-7-24(33)16-25(23)34;1-2-4-3-1/h2-9,11-12,15-16,20H,10,13-14,17-19H2,1H3,(H,35,36)(H,37,40,43);1-3H2/b12-11-;.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane has a molecular weight of 671.18 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane is sourced from PubChem (CID 169168648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).