2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H13ClF8N6O2 — CID 145438825

About 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 145438825) has the molecular formula C21H13ClF8N6O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 145438825
• Molecular Formula: C21H13ClF8N6O2
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.07
• IUPAC Name: 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(Cl)c1F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H13ClF8N6O2/c22-16-15(24)18(31-9-19(37,20(25,26)27)21(28,29)30)33-17(32-16)13-7-14(12-5-6-38-35-12)36(34-13)8-10-3-1-2-4-11(10)23/h1-7,37H,8-9H2,(H,31,32,33)
• InChIKey: HZGNUVGOBRNWNS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 145438825) is 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(Cl)c1F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is HZGNUVGOBRNWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF8N6O2/c22-16-15(24)18(31-9-19(37,20(25,26)27)21(28,29)30)33-17(32-16)13-7-14(12-5-6-38-35-12)36(34-13)8-10-3-1-2-4-11(10)23/h1-7,37H,8-9H2,(H,31,32,33).

What are the key properties of 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 568.81 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 145438825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).