1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one

C32H35F5N8O3 — CID 178013482

IUPAC1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)(C(F)F)C1
InChIInChI=1S/C32H35F5N8O3/c1-4-26(46)43-15-32(16-43,29(34)35)14-42-9-7-22(8-10-42)45-19(2)27(40-41-45)20-11-23-28(44(18-39-23)30(36)37)24(12-20)48-17-31(3,47)25-6-5-21(33)13-38-25/h4-6,11-13,18,22,29-30,47H,1,7-10,14-17H2,2-3H3
InChIKeyLVVKHOIITXZCBA-UHFFFAOYSA-N
MW674.68 g/mol
LogP4.74
Rot. Bonds11

About 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 178013482) has the molecular formula C32H35F5N8O3 and a molecular weight of 674.68 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID178013482
Molecular FormulaC32H35F5N8O3
Molecular Weight674.68 g/mol
Exact Mass674.28
IUPAC Name1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)(C(F)F)C1
InChIInChI=1S/C32H35F5N8O3/c1-4-26(46)43-15-32(16-43,29(34)35)14-42-9-7-22(8-10-42)45-19(2)27(40-41-45)20-11-23-28(44(18-39-23)30(36)37)24(12-20)48-17-31(3,47)25-6-5-21(33)13-38-25/h4-6,11-13,18,22,29-30,47H,1,7-10,14-17H2,2-3H3
InChIKeyLVVKHOIITXZCBA-UHFFFAOYSA-N
XLogP4.74
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 178013482) is 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LVVKHOIITXZCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5N8O3/c1-4-26(46)43-15-32(16-43,29(34)35)14-42-9-7-22(8-10-42)45-19(2)27(40-41-45)20-11-23-28(44(18-39-23)30(36)37)24(12-20)48-17-31(3,47)25-6-5-21(33)13-38-25/h4-6,11-13,18,22,29-30,47H,1,7-10,14-17H2,2-3H3.
What are the key properties of 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 674.68 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178013482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).