(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol

C11H13ClF4N4O2 — CID 178126579

IUPAC(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1ncnc(Cl)c1F)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C10H12ClFN4O.CHF3O/c1-6(10(17)16-3-2-4-16)15-9-7(12)8(11)13-5-14-9;2-1(3,4)5/h5-6H,2-4H2,1H3,(H,13,14,15);5H/t6-;/m1./s1
InChIKeyAIPDXYQROCNKKY-FYZOBXCZSA-N
MW344.70 g/mol
LogP1.80
Rot. Bonds3

About (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol (PubChem CID 178126579) has the molecular formula C11H13ClF4N4O2 and a molecular weight of 344.70 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
PubChem CID178126579
Molecular FormulaC11H13ClF4N4O2
Molecular Weight344.70 g/mol
Exact Mass344.07
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1ncnc(Cl)c1F)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C10H12ClFN4O.CHF3O/c1-6(10(17)16-3-2-4-16)15-9-7(12)8(11)13-5-14-9;2-1(3,4)5/h5-6H,2-4H2,1H3,(H,13,14,15);5H/t6-;/m1./s1
InChIKeyAIPDXYQROCNKKY-FYZOBXCZSA-N
XLogP1.80
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol with MolForge

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Related Compounds

(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one
CID 178126580
(2R)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126635
1-piperidin-1-yl-2-(quinazolin-4-ylamino)propan-1-one
CID 110436995
2-[(3-fluoro-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 112551708
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
(2S)-1-piperidin-1-yl-2-(thieno[3,2-d]pyrimidin-4-ylamino)propan-1-one
CID 95578449
2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112696405
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
(2R)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
CID 40797422
2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 11375067
1-piperidin-1-yl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 115584173
2-[(3-aminoquinoxalin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 102987185

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol (CID 178126579) is (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol is C[C@@H](Nc1ncnc(Cl)c1F)C(=O)N1CCC1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
The InChIKey is AIPDXYQROCNKKY-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H12ClFN4O.CHF3O/c1-6(10(17)16-3-2-4-16)15-9-7(12)8(11)13-5-14-9;2-1(3,4)5/h5-6H,2-4H2,1H3,(H,13,14,15);5H/t6-;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol has a molecular weight of 344.70 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178126579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).