1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one

C32H34F4N8O3 — CID 178013727

IUPAC1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(F)(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)C1
InChIInChI=1S/C32H34F4N8O3/c1-4-5-27(45)42-16-32(36,17-42)15-41-10-8-23(9-11-41)44-20(2)28(39-40-44)21-12-24-29(43(19-38-24)30(34)35)25(13-21)47-18-31(3,46)26-7-6-22(33)14-37-26/h6-7,12-14,19,23,30,46H,8-11,15-18H2,1-3H3
InChIKeyKSFYMNIEOHNGDF-UHFFFAOYSA-N
MW654.67 g/mol
LogP4.03
Rot. Bonds9

About 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one

1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one (PubChem CID 178013727) has the molecular formula C32H34F4N8O3 and a molecular weight of 654.67 g/mol. Its IUPAC name is 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one
PubChem CID178013727
Molecular FormulaC32H34F4N8O3
Molecular Weight654.67 g/mol
Exact Mass654.27
IUPAC Name1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(F)(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)C1
InChIInChI=1S/C32H34F4N8O3/c1-4-5-27(45)42-16-32(36,17-42)15-41-10-8-23(9-11-41)44-20(2)28(39-40-44)21-12-24-29(43(19-38-24)30(34)35)25(13-21)47-18-31(3,46)26-7-6-22(33)14-37-26/h6-7,12-14,19,23,30,46H,8-11,15-18H2,1-3H3
InChIKeyKSFYMNIEOHNGDF-UHFFFAOYSA-N
XLogP4.03
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.67
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one (CID 178013727) is 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC(F)(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)C1.
What is the InChIKey of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one?
The InChIKey is KSFYMNIEOHNGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N8O3/c1-4-5-27(45)42-16-32(36,17-42)15-41-10-8-23(9-11-41)44-20(2)28(39-40-44)21-12-24-29(43(19-38-24)30(34)35)25(13-21)47-18-31(3,46)26-7-6-22(33)14-37-26/h6-7,12-14,19,23,30,46H,8-11,15-18H2,1-3H3.
What are the key properties of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one?
1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one has a molecular weight of 654.67 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 178013727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).