3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile

C19H10BrF3N6O — CID 148714565

IUPAC3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2Br)c1F
InChIInChI=1S/C19H10BrF3N6O/c20-13-15(9-4-1-3-8(7-24)14(9)23)26-19(25)29-18(13)27-17(28-29)16(30)12-10(21)5-2-6-11(12)22/h1-6,16,30H,(H2,25,26)
InChIKeyNXWDYCGTXSHEBW-UHFFFAOYSA-N
MW475.23 g/mol
LogP3.51
Rot. Bonds3

About 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile

3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile (PubChem CID 148714565) has the molecular formula C19H10BrF3N6O and a molecular weight of 475.23 g/mol. Its IUPAC name is 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
PubChem CID148714565
Molecular FormulaC19H10BrF3N6O
Molecular Weight475.23 g/mol
Exact Mass474.01
IUPAC Name3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2Br)c1F
InChIInChI=1S/C19H10BrF3N6O/c20-13-15(9-4-1-3-8(7-24)14(9)23)26-19(25)29-18(13)27-17(28-29)16(30)12-10(21)5-2-6-11(12)22/h1-6,16,30H,(H2,25,26)
InChIKeyNXWDYCGTXSHEBW-UHFFFAOYSA-N
XLogP3.51
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.23
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile (CID 148714565) is 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile is N#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2Br)c1F.
What is the InChIKey of 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The InChIKey is NXWDYCGTXSHEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrF3N6O/c20-13-15(9-4-1-3-8(7-24)14(9)23)26-19(25)29-18(13)27-17(28-29)16(30)12-10(21)5-2-6-11(12)22/h1-6,16,30H,(H2,25,26).
What are the key properties of 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile has a molecular weight of 475.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 148714565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).