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

C23H18FN7O3 — CID 162655023

IUPACN-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5CO)cn4n3)c2)o1
InChIInChI=1S/C23H18FN7O3/c1-12-20(34-13(2)27-12)22(33)28-16-5-6-18(24)17(8-16)21-29-23-26-9-15(10-31(23)30-21)19-14(11-32)4-3-7-25-19/h3-10,32H,11H2,1-2H3,(H,28,33)
InChIKeyZMZPLYVQVLXUMD-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.34
Rot. Bonds5

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

N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 162655023) has the molecular formula C23H18FN7O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID162655023
Molecular FormulaC23H18FN7O3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC NameN-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5CO)cn4n3)c2)o1
InChIInChI=1S/C23H18FN7O3/c1-12-20(34-13(2)27-12)22(33)28-16-5-6-18(24)17(8-16)21-29-23-26-9-15(10-31(23)30-21)19-14(11-32)4-3-7-25-19/h3-10,32H,11H2,1-2H3,(H,28,33)
InChIKeyZMZPLYVQVLXUMD-UHFFFAOYSA-N
XLogP3.34
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 162655023) is N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5CO)cn4n3)c2)o1.
What is the InChIKey of N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is ZMZPLYVQVLXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O3/c1-12-20(34-13(2)27-12)22(33)28-16-5-6-18(24)17(8-16)21-29-23-26-9-15(10-31(23)30-21)19-14(11-32)4-3-7-25-19/h3-10,32H,11H2,1-2H3,(H,28,33).
What are the key properties of N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 459.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-[3-(hydroxymethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 162655023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).