(2R)-2-[[6-[3-(difluoromethyl)-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

C18H20F6N4O3 — CID 178127052

About (2R)-2-[[6-[3-(difluoromethyl)-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-(difluoromethyl)-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 178127052) has the molecular formula C18H20F6N4O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is (2R)-2-[[6-[3-(difluoromethyl)-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-(difluoromethyl)-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: 178127052
• Molecular Formula: C18H20F6N4O3
• Molecular Weight: 454.37 g/mol
• Exact Mass: 454.14
• IUPAC Name: (2R)-2-[[6-[3-(difluoromethyl)-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(C(F)F)(C2)C3)c1F
• InChI: InChI=1S/C18H20F6N4O3/c1-8-10(31-18(22,23)24)2-28(8)14(30)9(3-29)27-13-11(19)12(25-7-26-13)16-4-17(5-16,6-16)15(20)21/h7-10,15,29H,2-6H2,1H3,(H,25,26,27)/t8-,9+,10-,16?,17?/m0/s1
• InChIKey: BAGFRJNJIUARBF-JCZHZZEZSA-N
• XLogP: 2.21
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-(difluoromethyl)-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-(difluoromethyl)-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 178127052) is (2R)-2-[[6-[3-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)(C2)C3)c1F.

What is the InChIKey of (2R)-2-[[6-[3-(difluoromethyl)-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 BAGFRJNJIUARBF-JCZHZZEZSA-N. The full InChI is InChI=1S/C18H20F6N4O3/c1-8-10(31-18(22,23)24)2-28(8)14(30)9(3-29)27-13-11(19)12(25-7-26-13)16-4-17(5-16,6-16)15(20)21/h7-10,15,29H,2-6H2,1H3,(H,25,26,27)/t8-,9+,10-,16?,17?/m0/s1.

What are the key properties of (2R)-2-[[6-[3-(difluoromethyl)-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-(difluoromethyl)-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 454.37 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[3-(difluoromethyl)-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 178127052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).