methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate

C23H17F4N5O3 — CID 177144641

IUPACmethyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(F)(F)F)c23)cn1
InChIInChI=1S/C23H17F4N5O3/c1-34-21(33)17-4-2-12(8-28-17)14-9-29-22(32-11-31-20(19(14)32)23(25,26)27)30-10-15-13-6-7-35-18(13)5-3-16(15)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,29,30)
InChIKeyHOPZVWSCLZRRFA-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.28
Rot. Bonds5

About methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate

methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate (PubChem CID 177144641) has the molecular formula C23H17F4N5O3 and a molecular weight of 487.41 g/mol. Its IUPAC name is methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate
PubChem CID177144641
Molecular FormulaC23H17F4N5O3
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Namemethyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(F)(F)F)c23)cn1
InChIInChI=1S/C23H17F4N5O3/c1-34-21(33)17-4-2-12(8-28-17)14-9-29-22(32-11-31-20(19(14)32)23(25,26)27)30-10-15-13-6-7-35-18(13)5-3-16(15)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,29,30)
InChIKeyHOPZVWSCLZRRFA-UHFFFAOYSA-N
XLogP4.28
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate (CID 177144641) is methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(F)(F)F)c23)cn1.
What is the InChIKey of methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate?
The InChIKey is HOPZVWSCLZRRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3/c1-34-21(33)17-4-2-12(8-28-17)14-9-29-22(32-11-31-20(19(14)32)23(25,26)27)30-10-15-13-6-7-35-18(13)5-3-16(15)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,29,30).
What are the key properties of methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate?
methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate has a molecular weight of 487.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 177144641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).