(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one

C27H29F4N5O2Si — CID 168817639

IUPAC(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
SMILESC[C@H]1C(=O)N(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)[C@H]1c1c(F)cc(-c2cnn(C(F)F)c2)cc1F
InChIInChI=1S/C27H29F4N5O2Si/c1-16-25(24-20(28)9-17(10-21(24)29)18-12-33-35(13-18)27(30)31)36(26(16)37)19-5-6-23-22(11-19)32-14-34(23)15-38-7-8-39(2,3)4/h5-6,9-14,16,25,27H,7-8,15H2,1-4H3/t16-,25-/m1/s1
InChIKeyKZHIFNWWBUMYDF-PUAOIOHZSA-N
MW559.64 g/mol
LogP6.61
Rot. Bonds9

About (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one

(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one (PubChem CID 168817639) has the molecular formula C27H29F4N5O2Si and a molecular weight of 559.64 g/mol. Its IUPAC name is (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
PubChem CID168817639
Molecular FormulaC27H29F4N5O2Si
Molecular Weight559.64 g/mol
Exact Mass559.20
IUPAC Name(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
SMILESC[C@H]1C(=O)N(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)[C@H]1c1c(F)cc(-c2cnn(C(F)F)c2)cc1F
InChIInChI=1S/C27H29F4N5O2Si/c1-16-25(24-20(28)9-17(10-21(24)29)18-12-33-35(13-18)27(30)31)36(26(16)37)19-5-6-23-22(11-19)32-14-34(23)15-38-7-8-39(2,3)4/h5-6,9-14,16,25,27H,7-8,15H2,1-4H3/t16-,25-/m1/s1
InChIKeyKZHIFNWWBUMYDF-PUAOIOHZSA-N
XLogP6.61
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The IUPAC name of (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one (CID 168817639) is (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The canonical SMILES for (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one is C[C@H]1C(=O)N(c2ccc3c(c2)ncn3COCC[Si](C)(C)C)[C@H]1c1c(F)cc(-c2cnn(C(F)F)c2)cc1F.
What is the InChIKey of (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The InChIKey is KZHIFNWWBUMYDF-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H29F4N5O2Si/c1-16-25(24-20(28)9-17(10-21(24)29)18-12-33-35(13-18)27(30)31)36(26(16)37)19-5-6-23-22(11-19)32-14-34(23)15-38-7-8-39(2,3)4/h5-6,9-14,16,25,27H,7-8,15H2,1-4H3/t16-,25-/m1/s1.
What are the key properties of (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one has a molecular weight of 559.64 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one is sourced from PubChem (CID 168817639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).