methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate

C23H20F2N6O3 — CID 156640201

IUPACmethyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)c2)c(F)cc1F
InChIInChI=1S/C23H20F2N6O3/c1-13(2)30-12-27-29-21(30)14-5-4-6-15(7-14)28-22(32)16-8-19(18(25)9-17(16)24)31-11-26-10-20(31)23(33)34-3/h4-13H,1-3H3,(H,28,32)
InChIKeyAMHWALHJBWAHFX-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate

methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate (PubChem CID 156640201) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate
PubChem CID156640201
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Namemethyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)c2)c(F)cc1F
InChIInChI=1S/C23H20F2N6O3/c1-13(2)30-12-27-29-21(30)14-5-4-6-15(7-14)28-22(32)16-8-19(18(25)9-17(16)24)31-11-26-10-20(31)23(33)34-3/h4-13H,1-3H3,(H,28,32)
InChIKeyAMHWALHJBWAHFX-UHFFFAOYSA-N
XLogP4.03
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate (CID 156640201) is methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate is COC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)c2)c(F)cc1F.
What is the InChIKey of methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate?
The InChIKey is AMHWALHJBWAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c1-13(2)30-12-27-29-21(30)14-5-4-6-15(7-14)28-22(32)16-8-19(18(25)9-17(16)24)31-11-26-10-20(31)23(33)34-3/h4-13H,1-3H3,(H,28,32).
What are the key properties of methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate?
methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate has a molecular weight of 466.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,4-difluoro-5-[[3-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 156640201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).