(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C18H22F4N4O2 — CID 178126948

IUPAC(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C23CCC(F)(C2)C3)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C18H22F4N4O2/c1-10(15(27)26-6-12(11(26)2)28-18(20,21)22)25-14-5-13(23-9-24-14)16-3-4-17(19,7-16)8-16/h5,9-12H,3-4,6-8H2,1-2H3,(H,23,24,25)/t10-,11+,12+,16?,17?/m1/s1
InChIKeyTZWKNWSYGLRXNV-PZEMFWSGSA-N
MW402.39 g/mol
LogP2.95
Rot. Bonds5

About (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126948) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126948
Molecular FormulaC18H22F4N4O2
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C23CCC(F)(C2)C3)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C18H22F4N4O2/c1-10(15(27)26-6-12(11(26)2)28-18(20,21)22)25-14-5-13(23-9-24-14)16-3-4-17(19,7-16)8-16/h5,9-12H,3-4,6-8H2,1-2H3,(H,23,24,25)/t10-,11+,12+,16?,17?/m1/s1
InChIKeyTZWKNWSYGLRXNV-PZEMFWSGSA-N
XLogP2.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one
CID 178126484
(2R)-2-[[6-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126514
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
CID 178126527
(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126549
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one
CID 178126571
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594
(2R)-2-[[6-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126612
(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126688
(2R)-2-[[6-(1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126694
(2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126717
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2R)-2-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178126722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126948) is (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-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-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(C23CCC(F)(C2)C3)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is TZWKNWSYGLRXNV-PZEMFWSGSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c1-10(15(27)26-6-12(11(26)2)28-18(20,21)22)25-14-5-13(23-9-24-14)16-3-4-17(19,7-16)8-16/h5,9-12H,3-4,6-8H2,1-2H3,(H,23,24,25)/t10-,11+,12+,16?,17?/m1/s1.
What are the key properties of (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 402.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).