(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C17H15F6N5O2 — CID 178127424

IUPAC(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1ncnc(-c2ncc(F)cc2F)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C17H15F6N5O2/c1-7(16(29)28-5-11(8(28)2)30-17(21,22)23)27-15-12(20)14(25-6-26-15)13-10(19)3-9(18)4-24-13/h3-4,6-8,11H,5H2,1-2H3,(H,25,26,27)/t7-,8+,11+/m1/s1
InChIKeyBWFUVDSPAQGOFJ-FYBVGQRMSA-N
MW435.33 g/mol
LogP2.89
Rot. Bonds5

About (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178127424) has the molecular formula C17H15F6N5O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178127424
Molecular FormulaC17H15F6N5O2
Molecular Weight435.33 g/mol
Exact Mass435.11
IUPAC Name(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1ncnc(-c2ncc(F)cc2F)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C17H15F6N5O2/c1-7(16(29)28-5-11(8(28)2)30-17(21,22)23)27-15-12(20)14(25-6-26-15)13-10(19)3-9(18)4-24-13/h3-4,6-8,11H,5H2,1-2H3,(H,25,26,27)/t7-,8+,11+/m1/s1
InChIKeyBWFUVDSPAQGOFJ-FYBVGQRMSA-N
XLogP2.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178127424) is (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1ncnc(-c2ncc(F)cc2F)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is BWFUVDSPAQGOFJ-FYBVGQRMSA-N. The full InChI is InChI=1S/C17H15F6N5O2/c1-7(16(29)28-5-11(8(28)2)30-17(21,22)23)27-15-12(20)14(25-6-26-15)13-10(19)3-9(18)4-24-13/h3-4,6-8,11H,5H2,1-2H3,(H,25,26,27)/t7-,8+,11+/m1/s1.
What are the key properties of (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 435.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178127424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).