(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide

C21H21F6N7O3 — CID 144695282

About (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide

(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 144695282) has the molecular formula C21H21F6N7O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
• PubChem CID: 144695282
• Molecular Formula: C21H21F6N7O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.16
• IUPAC Name: (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
• SMILES: NC(=O)[C@@H]1CCC(CNc2ncc3nnn(-c4ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc4)c3n2)C1
• InChI: InChI=1S/C21H21F6N7O3/c22-20(23,24)19(36,21(25,26)27)10-37-14-5-3-13(4-6-14)34-17-15(32-33-34)9-30-18(31-17)29-8-11-1-2-12(7-11)16(28)35/h3-6,9,11-12,36H,1-2,7-8,10H2,(H2,28,35)(H,29,30,31)/t11?,12-/m1/s1
• InChIKey: XBFLSBPUIROUBX-PIJUOVFKSA-N
• XLogP: 2.76
• TPSA: 141.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?

The IUPAC name of (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide (CID 144695282) is (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CCC(CNc2ncc3nnn(-c4ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc4)c3n2)C1.

What is the InChIKey of (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?

The InChIKey is XBFLSBPUIROUBX-PIJUOVFKSA-N. The full InChI is InChI=1S/C21H21F6N7O3/c22-20(23,24)19(36,21(25,26)27)10-37-14-5-3-13(4-6-14)34-17-15(32-33-34)9-30-18(31-17)29-8-11-1-2-12(7-11)16(28)35/h3-6,9,11-12,36H,1-2,7-8,10H2,(H2,28,35)(H,29,30,31)/t11?,12-/m1/s1.

What are the key properties of (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?

(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 144695282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).