(2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C17H20ClF3N4O3 — CID 178126727

About (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126727) has the molecular formula C17H20ClF3N4O3 and a molecular weight of 420.82 g/mol. Its IUPAC name is (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• PubChem CID: 178126727
• Molecular Formula: C17H20ClF3N4O3
• Molecular Weight: 420.82 g/mol
• Exact Mass: 420.12
• IUPAC Name: (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• SMILES: C[C@H]1[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](CO)Nc1cc(C23CC(Cl)(C2)C3)ncn1
• InChI: InChI=1S/C17H20ClF3N4O3/c1-9-11(28-17(19,20)21)3-25(9)14(27)10(4-26)24-13-2-12(22-8-23-13)15-5-16(18,6-15)7-15/h2,8-11,26H,3-7H2,1H3,(H,22,23,24)/t9-,10+,11-,15?,16?/m0/s1
• InChIKey: HPSOQWZSYJTRGK-OIJFDCEXSA-N
• XLogP: 1.80
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.82
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126727) is (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@H]1[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](CO)Nc1cc(C23CC(Cl)(C2)C3)ncn1.

What is the InChIKey of (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The InChIKey is HPSOQWZSYJTRGK-OIJFDCEXSA-N. The full InChI is InChI=1S/C17H20ClF3N4O3/c1-9-11(28-17(19,20)21)3-25(9)14(27)10(4-26)24-13-2-12(22-8-23-13)15-5-16(18,6-15)7-15/h2,8-11,26H,3-7H2,1H3,(H,22,23,24)/t9-,10+,11-,15?,16?/m0/s1.

What are the key properties of (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

(2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 420.82 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).