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

C18H23F5N4O2 — CID 178126549

IUPAC(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C2CCC(F)(F)CC2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C18H23F5N4O2/c1-10(16(28)27-8-14(11(27)2)29-18(21,22)23)26-15-7-13(24-9-25-15)12-3-5-17(19,20)6-4-12/h7,9-12,14H,3-6,8H2,1-2H3,(H,24,25,26)/t10-,11+,14+/m1/s1
InChIKeyKEEYZDSLCWGUMM-SUNKGSAMSA-N
MW422.40 g/mol
LogP3.71
Rot. Bonds5

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

(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126549) has the molecular formula C18H23F5N4O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126549
Molecular FormulaC18H23F5N4O2
Molecular Weight422.40 g/mol
Exact Mass422.17
IUPAC Name(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C2CCC(F)(F)CC2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C18H23F5N4O2/c1-10(16(28)27-8-14(11(27)2)29-18(21,22)23)26-15-7-13(24-9-25-15)12-3-5-17(19,20)6-4-12/h7,9-12,14H,3-6,8H2,1-2H3,(H,24,25,26)/t10-,11+,14+/m1/s1
InChIKeyKEEYZDSLCWGUMM-SUNKGSAMSA-N
XLogP3.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[6-(4,4-difluorocyclohexyl)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

N-{cis-3-[6-({3-[(1-methylpiperidin-4-yl)oxy]propyl}amino)pyrimidin-4-yl]cyclobutyl}acetamide
CID 91765661
N-(2-{3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)urea
CID 56910239
(2S)-N-methyl-1-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-propanamine
CID 70710740
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
(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-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126506
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(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)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126549) is (2R)-2-[[6-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(C2CCC(F)(F)CC2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is KEEYZDSLCWGUMM-SUNKGSAMSA-N. The full InChI is InChI=1S/C18H23F5N4O2/c1-10(16(28)27-8-14(11(27)2)29-18(21,22)23)26-15-7-13(24-9-25-15)12-3-5-17(19,20)6-4-12/h7,9-12,14H,3-6,8H2,1-2H3,(H,24,25,26)/t10-,11+,14+/m1/s1.
What are the key properties of (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 422.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).