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

C21H20FN7O2 — CID 118162595

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

N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 118162595) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• PubChem CID: 118162595
• Molecular Formula: C21H20FN7O2
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.17
• IUPAC Name: N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(N5CCCC5)cn4n3)c2)o1
• InChI: InChI=1S/C21H20FN7O2/c1-12-18(31-13(2)24-12)20(30)25-14-5-6-17(22)16(9-14)19-26-21-23-10-15(11-29(21)27-19)28-7-3-4-8-28/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,25,30)
• InChIKey: VFJMWZSEQZMVTB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 101.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6-pyrrolidin-1-yl-[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-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 118162595) is N-[4-fluoro-3-(6-pyrrolidin-1-yl-[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-pyrrolidin-1-yl-[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-pyrrolidin-1-yl-[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(N5CCCC5)cn4n3)c2)o1.

What is the InChIKey of N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

The InChIKey is VFJMWZSEQZMVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-12-18(31-13(2)24-12)20(30)25-14-5-6-17(22)16(9-14)19-26-21-23-10-15(11-29(21)27-19)28-7-3-4-8-28/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,25,30).

What are the key properties of N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 118162595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).