4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide

C38H26ClF7N12O6 — CID 158556838

About 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide

4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (PubChem CID 158556838) has the molecular formula C38H26ClF7N12O6 and a molecular weight of 915.14 g/mol. Its IUPAC name is 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
• PubChem CID: 158556838
• Molecular Formula: C38H26ClF7N12O6
• Molecular Weight: 915.14 g/mol
• Exact Mass: 914.17
• IUPAC Name: 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
• SMILES: NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccc(O)cc3F)n2)ncc1F)C(F)(F)F.Oc1ccc(Cn2nc(-c3ncc(F)c(Cl)n3)cc2-c2ccon2)c(F)c1
• InChI: InChI=1S/C21H16F5N7O4.C17H10ClF2N5O2/c22-12-5-11(34)2-1-10(12)8-33-16(14-3-4-37-32-14)6-15(31-33)18-28-7-13(23)17(30-18)29-9-20(36,19(27)35)21(24,25)26;18-16-12(20)7-21-17(22-16)14-6-15(13-3-4-27-24-13)25(23-14)8-9-1-2-10(26)5-11(9)19/h1-7,34,36H,8-9H2,(H2,27,35)(H,28,29,30);1-7,26H,8H2/t20-;/m1./s1
• InChIKey: HQKAIWBBEOWJJF-VEIFNGETSA-N
• XLogP: 5.90
• TPSA: 255.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.14
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

The IUPAC name of 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (CID 158556838) is 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.

What is the SMILES notation for 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

The canonical SMILES for 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccc(O)cc3F)n2)ncc1F)C(F)(F)F.Oc1ccc(Cn2nc(-c3ncc(F)c(Cl)n3)cc2-c2ccon2)c(F)c1.

What is the InChIKey of 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

The InChIKey is HQKAIWBBEOWJJF-VEIFNGETSA-N. The full InChI is InChI=1S/C21H16F5N7O4.C17H10ClF2N5O2/c22-12-5-11(34)2-1-10(12)8-33-16(14-3-4-37-32-14)6-15(31-33)18-28-7-13(23)17(30-18)29-9-20(36,19(27)35)21(24,25)26;18-16-12(20)7-21-17(22-16)14-6-15(13-3-4-27-24-13)25(23-14)8-9-1-2-10(26)5-11(9)19/h1-7,34,36H,8-9H2,(H2,27,35)(H,28,29,30);1-7,26H,8H2/t20-;/m1./s1.

What are the key properties of 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide has a molecular weight of 915.14 g/mol, XLogP of 5.90, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-chloro-5-fluoropyrimidin-2-yl)-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-3-fluorophenol;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 158556838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).