(2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C17H19ClF4N4O3 — CID 178126588

About (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126588) has the molecular formula C17H19ClF4N4O3 and a molecular weight of 438.81 g/mol. Its IUPAC name is (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• PubChem CID: 178126588
• Molecular Formula: C17H19ClF4N4O3
• Molecular Weight: 438.81 g/mol
• Exact Mass: 438.11
• IUPAC Name: (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-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)Nc1ncnc(C23CC(Cl)(C2)C3)c1F
• InChI: InChI=1S/C17H19ClF4N4O3/c1-8-10(29-17(20,21)22)2-26(8)14(28)9(3-27)25-13-11(19)12(23-7-24-13)15-4-16(18,5-15)6-15/h7-10,27H,2-6H2,1H3,(H,23,24,25)/t8-,9+,10-,15?,16?/m0/s1
• InChIKey: RTBQMYOOBWWZQO-IXPDNAHQSA-N
• XLogP: 1.94
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.81
LogP ≤ 5	1.94
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)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126588) is (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-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)-5-fluoropyrimidin-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)Nc1ncnc(C23CC(Cl)(C2)C3)c1F.

What is the InChIKey of (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The InChIKey is RTBQMYOOBWWZQO-IXPDNAHQSA-N. The full InChI is InChI=1S/C17H19ClF4N4O3/c1-8-10(29-17(20,21)22)2-26(8)14(28)9(3-27)25-13-11(19)12(23-7-24-13)15-4-16(18,5-15)6-15/h7-10,27H,2-6H2,1H3,(H,23,24,25)/t8-,9+,10-,15?,16?/m0/s1.

What are the key properties of (2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 438.81 g/mol, XLogP of 1.94, 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)-5-fluoropyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).