N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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

C42H39F3N14O4 — CID 118168912

About N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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

N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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 118168912) has the molecular formula C42H39F3N14O4 and a molecular weight of 860.86 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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: 118168912
• Molecular Formula: C42H39F3N14O4
• Molecular Weight: 860.86 g/mol
• Exact Mass: 860.32
• IUPAC Name: N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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
• SMILES: Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(N5CCC(F)C5)cn4n3)c2)o1.Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(N5CCCC5)cn4n3)c2)o1
• InChI: InChI=1S/C21H19F2N7O2.C21H20FN7O2/c1-11-18(32-12(2)25-11)20(31)26-14-3-4-17(23)16(7-14)19-27-21-24-8-15(10-30(21)28-19)29-6-5-13(22)9-29;1-12-18(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/h3-4,7-8,10,13H,5-6,9H2,1-2H3,(H,26,31);5-6,9-11H,3-4,7-8H2,1-2H3,(H,25,30)
• InChIKey: WFYMNGNPUVHBCI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 202.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.86
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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?

The IUPAC name of N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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 (CID 118168912) is N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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.

What is the SMILES notation for N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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?

The canonical SMILES for N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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 is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(N5CCC(F)C5)cn4n3)c2)o1.Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(N5CCCC5)cn4n3)c2)o1.

What is the InChIKey of N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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?

The InChIKey is WFYMNGNPUVHBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2.C21H20FN7O2/c1-11-18(32-12(2)25-11)20(31)26-14-3-4-17(23)16(7-14)19-27-21-24-8-15(10-30(21)28-19)29-6-5-13(22)9-29;1-12-18(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/h3-4,7-8,10,13H,5-6,9H2,1-2H3,(H,26,31);5-6,9-11H,3-4,7-8H2,1-2H3,(H,25,30).

What are the key properties of N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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?

N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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 860.86 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[6-(3-fluoropyrrolidin-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 is sourced from PubChem (CID 118168912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).