2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C32H31ClFN7O2 — CID 167010171

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCc1nc(-c2ccc3c(c2)nc(CN2CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC2)n3C[C@@H]2CCO2)n[nH]1
InChIInChI=1S/C32H31ClFN7O2/c1-20-36-31(39-38-20)22-5-7-29-28(15-22)37-30(41(29)17-25-10-14-42-25)18-40-12-8-21(9-13-40)26-3-2-11-35-32(26)43-19-23-4-6-24(33)16-27(23)34/h2-8,11,15-16,25H,9-10,12-14,17-19H2,1H3,(H,36,38,39)/t25-/m0/s1
InChIKeyGJXUENHHGMJYLR-VWLOTQADSA-N
MW600.10 g/mol
LogP5.97
Rot. Bonds9

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 167010171) has the molecular formula C32H31ClFN7O2 and a molecular weight of 600.10 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
PubChem CID167010171
Molecular FormulaC32H31ClFN7O2
Molecular Weight600.10 g/mol
Exact Mass599.22
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCc1nc(-c2ccc3c(c2)nc(CN2CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC2)n3C[C@@H]2CCO2)n[nH]1
InChIInChI=1S/C32H31ClFN7O2/c1-20-36-31(39-38-20)22-5-7-29-28(15-22)37-30(41(29)17-25-10-14-42-25)18-40-12-8-21(9-13-40)26-3-2-11-35-32(26)43-19-23-4-6-24(33)16-27(23)34/h2-8,11,15-16,25H,9-10,12-14,17-19H2,1H3,(H,36,38,39)/t25-/m0/s1
InChIKeyGJXUENHHGMJYLR-VWLOTQADSA-N
XLogP5.97
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.10
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole with MolForge

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Related Compounds

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-2-[2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-1-yl]methyl]oxetan-3-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167010352
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole
CID 167011143
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-amine
CID 167010423
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(3-methyl-2H-indazol-5-yl)-1-(oxetan-2-ylmethyl)benzimidazole
CID 169168488
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167010433
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-[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]acetic acid
CID 169090724
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(1,3-difluoroindazol-5-yl)-1-(oxetan-2-ylmethyl)benzimidazole;formamide
CID 169168318
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole
CID 167011117
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
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
methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155095929

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 167010171) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.
What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is Cc1nc(-c2ccc3c(c2)nc(CN2CC=C(c4cccnc4OCc4ccc(Cl)cc4F)CC2)n3C[C@@H]2CCO2)n[nH]1.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The InChIKey is GJXUENHHGMJYLR-VWLOTQADSA-N. The full InChI is InChI=1S/C32H31ClFN7O2/c1-20-36-31(39-38-20)22-5-7-29-28(15-22)37-30(41(29)17-25-10-14-42-25)18-40-12-8-21(9-13-40)26-3-2-11-35-32(26)43-19-23-4-6-24(33)16-27(23)34/h2-8,11,15-16,25H,9-10,12-14,17-19H2,1H3,(H,36,38,39)/t25-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 600.10 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 167010171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).