methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate

C23H19F2N5O4 — CID 66812045

IUPACmethyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)cn1
InChIInChI=1S/C23H19F2N5O4/c1-32-21(31)16-6-4-15(11-27-16)20-28-23-26-9-8-17(30(23)29-20)14-5-7-18(34-22(24)25)19(10-14)33-12-13-2-3-13/h4-11,13,22H,2-3,12H2,1H3
InChIKeyWZHOKYFQUXGNCV-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.03
Rot. Bonds8

About methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate

methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate (PubChem CID 66812045) has the molecular formula C23H19F2N5O4 and a molecular weight of 467.43 g/mol. Its IUPAC name is methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
PubChem CID66812045
Molecular FormulaC23H19F2N5O4
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Namemethyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)cn1
InChIInChI=1S/C23H19F2N5O4/c1-32-21(31)16-6-4-15(11-27-16)20-28-23-26-9-8-17(30(23)29-20)14-5-7-18(34-22(24)25)19(10-14)33-12-13-2-3-13/h4-11,13,22H,2-3,12H2,1H3
InChIKeyWZHOKYFQUXGNCV-UHFFFAOYSA-N
XLogP4.03
TPSA100.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate (CID 66812045) is methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2nc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)cn1.
What is the InChIKey of methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
The InChIKey is WZHOKYFQUXGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4/c1-32-21(31)16-6-4-15(11-27-16)20-28-23-26-9-8-17(30(23)29-20)14-5-7-18(34-22(24)25)19(10-14)33-12-13-2-3-13/h4-11,13,22H,2-3,12H2,1H3.
What are the key properties of methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate?
methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate has a molecular weight of 467.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 66812045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).