N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C23H19FN7O2+ — CID 154573618

IUPACN-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5C)c[n+]4[nH]3)c2)o1
InChIInChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)/p+1
InChIKeyGNVVPYCWVLCWKV-UHFFFAOYSA-O
MW444.45 g/mol
LogP3.58
Rot. Bonds4

About N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 154573618) has the molecular formula C23H19FN7O2+ and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID154573618
Molecular FormulaC23H19FN7O2+
Molecular Weight444.45 g/mol
Exact Mass444.16
IUPAC NameN-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5C)c[n+]4[nH]3)c2)o1
InChIInChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)/p+1
InChIKeyGNVVPYCWVLCWKV-UHFFFAOYSA-O
XLogP3.58
TPSA113.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 154573618) is N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5C)c[n+]4[nH]3)c2)o1.
What is the InChIKey of N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is GNVVPYCWVLCWKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)/p+1.
What are the key properties of N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 154573618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).