(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C16H18F4N4O2 — CID 178126802

IUPAC(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CC(OC(F)(F)F)C1
InChIInChI=1S/C16H18F4N4O2/c1-9(13(25)24-3-10(4-24)26-16(18,19)20)23-12-2-11(21-8-22-12)14-5-15(17,6-14)7-14/h2,8-10H,3-7H2,1H3,(H,21,22,23)/t9-,14?,15?/m1/s1
InChIKeyQPJBWRHRPRQLEH-WFJJYUMRSA-N
MW374.34 g/mol
LogP2.17
Rot. Bonds5

About (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126802) has the molecular formula C16H18F4N4O2 and a molecular weight of 374.34 g/mol. Its IUPAC name is (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126802
Molecular FormulaC16H18F4N4O2
Molecular Weight374.34 g/mol
Exact Mass374.14
IUPAC Name(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CC(OC(F)(F)F)C1
InChIInChI=1S/C16H18F4N4O2/c1-9(13(25)24-3-10(4-24)26-16(18,19)20)23-12-2-11(21-8-22-12)14-5-15(17,6-14)7-14/h2,8-10H,3-7H2,1H3,(H,21,22,23)/t9-,14?,15?/m1/s1
InChIKeyQPJBWRHRPRQLEH-WFJJYUMRSA-N
XLogP2.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one with MolForge

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Related Compounds

(4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784725
(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)-2-[[6-(3-chloro-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 178126588
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126802) is (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CC(OC(F)(F)F)C1.
What is the InChIKey of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is QPJBWRHRPRQLEH-WFJJYUMRSA-N. The full InChI is InChI=1S/C16H18F4N4O2/c1-9(13(25)24-3-10(4-24)26-16(18,19)20)23-12-2-11(21-8-22-12)14-5-15(17,6-14)7-14/h2,8-10H,3-7H2,1H3,(H,21,22,23)/t9-,14?,15?/m1/s1.
What are the key properties of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 374.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).