4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H20F2N8O — CID 118216811

IUPAC4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)c(F)c1F
InChIInChI=1S/C23H20F2N8O/c1-3-34-17-5-4-15(21(24)22(17)25)13-20-31-30-19-12-14(8-11-33(19)20)16-6-9-26-23(28-16)29-18-7-10-27-32(18)2/h4-12H,3,13H2,1-2H3,(H,26,28,29)
InChIKeyMKTVXPVPGTWBBX-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.93
Rot. Bonds7

About 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216811) has the molecular formula C23H20F2N8O and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216811
Molecular FormulaC23H20F2N8O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)c(F)c1F
InChIInChI=1S/C23H20F2N8O/c1-3-34-17-5-4-15(21(24)22(17)25)13-20-31-30-19-12-14(8-11-33(19)20)16-6-9-26-23(28-16)29-18-7-10-27-32(18)2/h4-12H,3,13H2,1-2H3,(H,26,28,29)
InChIKeyMKTVXPVPGTWBBX-UHFFFAOYSA-N
XLogP3.93
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216811) is 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CCOc1ccc(Cc2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)c(F)c1F.
What is the InChIKey of 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is MKTVXPVPGTWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O/c1-3-34-17-5-4-15(21(24)22(17)25)13-20-31-30-19-12-14(8-11-33(19)20)16-6-9-26-23(28-16)29-18-7-10-27-32(18)2/h4-12H,3,13H2,1-2H3,(H,26,28,29).
What are the key properties of 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 462.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).