2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C24H29F5N6O2 — CID 162452375

About 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 162452375) has the molecular formula C24H29F5N6O2 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 162452375
• Molecular Formula: C24H29F5N6O2
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@H](CNc2ncncc2N(Cc2ccc(C(F)(F)F)cc2F)C2CC(F)C2)[C@@H](O)C1
• InChI: InChI=1S/C24H29F5N6O2/c25-17-6-18(7-17)35(10-15-1-2-16(5-19(15)26)24(27,28)29)20-9-31-13-33-23(20)32-8-14-3-4-34(11-21(14)36)12-22(30)37/h1-2,5,9,13-14,17-18,21,36H,3-4,6-8,10-12H2,(H2,30,37)(H,31,32,33)/t14-,17?,18?,21+/m1/s1
• InChIKey: DPFYHWIVIZLBSC-PWQWUFBGSA-N
• XLogP: 2.72
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 162452375) is 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@H](CNc2ncncc2N(Cc2ccc(C(F)(F)F)cc2F)C2CC(F)C2)[C@@H](O)C1.

What is the InChIKey of 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is DPFYHWIVIZLBSC-PWQWUFBGSA-N. The full InChI is InChI=1S/C24H29F5N6O2/c25-17-6-18(7-17)35(10-15-1-2-16(5-19(15)26)24(27,28)29)20-9-31-13-33-23(20)32-8-14-3-4-34(11-21(14)36)12-22(30)37/h1-2,5,9,13-14,17-18,21,36H,3-4,6-8,10-12H2,(H2,30,37)(H,31,32,33)/t14-,17?,18?,21+/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 528.53 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[[[5-[(3-fluorocyclobutyl)-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 162452375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).