1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol

C29H37F3N8O2 — CID 178013451

IUPAC1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol
SMILESCC(=N\C1CCN(CC2CNC2C)CC1)/C(=N\N)c1cc(OCC(C)(O)c2ccc(F)cn2)c2c(c1)ncn2C(F)F
InChIInChI=1S/C29H37F3N8O2/c1-17-20(12-34-17)14-39-8-6-22(7-9-39)37-18(2)26(38-33)19-10-23-27(40(16-36-23)28(31)32)24(11-19)42-15-29(3,41)25-5-4-21(30)13-35-25/h4-5,10-11,13,16-17,20,22,28,34,41H,6-9,12,14-15,33H2,1-3H3/b37-18+,38-26+
InChIKeyLSJRUVARNAHWSR-VCXAMLHDSA-N
MW586.66 g/mol
LogP3.45
Rot. Bonds10

About 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol

1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol (PubChem CID 178013451) has the molecular formula C29H37F3N8O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol
PubChem CID178013451
Molecular FormulaC29H37F3N8O2
Molecular Weight586.66 g/mol
Exact Mass586.30
IUPAC Name1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol
SMILESCC(=N\C1CCN(CC2CNC2C)CC1)/C(=N\N)c1cc(OCC(C)(O)c2ccc(F)cn2)c2c(c1)ncn2C(F)F
InChIInChI=1S/C29H37F3N8O2/c1-17-20(12-34-17)14-39-8-6-22(7-9-39)37-18(2)26(38-33)19-10-23-27(40(16-36-23)28(31)32)24(11-19)42-15-29(3,41)25-5-4-21(30)13-35-25/h4-5,10-11,13,16-17,20,22,28,34,41H,6-9,12,14-15,33H2,1-3H3/b37-18+,38-26+
InChIKeyLSJRUVARNAHWSR-VCXAMLHDSA-N
XLogP3.45
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
CID 164536639
8-(6-Fluoro-3-pyridinyl)-6-methoxy-3,4-dimethylimidazo[1,5-a]quinoxaline
CID 127038510
US10035777, Example 24
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5-(2-Ethoxy-pyridin-3-ylmethyl)-2-(4-Isopropyl-phenyl)-7-methoxy-1-(2-methoxy-ethyl)-4-trifluoromethyl-1H-benzoimidazole
CID 24753710
2-(4-Isopropyl-phenyl)-7-methoxy-5-[2-(2-methoxy-ethoxy)-pyridin-3-ylmethyl]-1-(2-methoxy-ethyl)-4-trifluoromethyl-1H-benzoimidazole
CID 24753797
(2-{3-[2-(4-Isopropyl-phenyl)-7-methoxy-1-(2-methoxy-ethyl)-4-trifluoromethyl-1H-benzoimidazole-5-ylmethyl]-pyridin-2-yloxy}-ethyl)-dimethylamine
CID 24753798
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 49870056
N-[[7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-5-yl]methyl]pyridin-2-amine
CID 57772018
3-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2-N-[3-(dimethylamino)propyl]pyridine-2,5-diamine
CID 66854144
4-[2-[1-amino-2-(3-fluorophenyl)ethyl]-7-(1-methylpiperidin-4-yl)oxy-3H-benzimidazol-5-yl]pyrimidin-2-amine
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N-[3-fluoro-5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
CID 70975370
2-[7-Methoxy-5-[(2-propan-2-yloxypyridin-3-yl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol
CID 71161340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol?
The IUPAC name of 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol (CID 178013451) is 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol.
What is the SMILES notation for 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol?
The canonical SMILES for 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol is CC(=N\C1CCN(CC2CNC2C)CC1)/C(=N\N)c1cc(OCC(C)(O)c2ccc(F)cn2)c2c(c1)ncn2C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol?
The InChIKey is LSJRUVARNAHWSR-VCXAMLHDSA-N. The full InChI is InChI=1S/C29H37F3N8O2/c1-17-20(12-34-17)14-39-8-6-22(7-9-39)37-18(2)26(38-33)19-10-23-27(40(16-36-23)28(31)32)24(11-19)42-15-29(3,41)25-5-4-21(30)13-35-25/h4-5,10-11,13,16-17,20,22,28,34,41H,6-9,12,14-15,33H2,1-3H3/b37-18+,38-26+.
What are the key properties of 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol?
1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol has a molecular weight of 586.66 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-6-[2-[1-[(2-methylazetidin-3-yl)methyl]piperidin-4-yl]iminopropanehydrazonoyl]benzimidazol-4-yl]oxy-2-(5-fluoro-2-pyridinyl)propan-2-ol is sourced from PubChem (CID 178013451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).