(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

C16H18F4N4O — CID 178126722

IUPAC(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
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CC[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F4N4O/c1-9(13(25)24-3-2-11(24)16(18,19)20)23-12-4-10(21-8-22-12)14-5-15(17,6-14)7-14/h4,8-9,11H,2-3,5-7H2,1H3,(H,21,22,23)/t9-,11-,14?,15?/m1/s1
InChIKeyASNVMGMQMCFROL-SZUCHGLFSA-N
MW358.34 g/mol
LogP2.58
Rot. Bonds4

About (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

(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 (PubChem CID 178126722) has the molecular formula C16H18F4N4O and a molecular weight of 358.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178126722
Molecular FormulaC16H18F4N4O
Molecular Weight358.34 g/mol
Exact Mass358.14
IUPAC Name(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
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CC[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F4N4O/c1-9(13(25)24-3-2-11(24)16(18,19)20)23-12-4-10(21-8-22-12)14-5-15(17,6-14)7-14/h4,8-9,11H,2-3,5-7H2,1H3,(H,21,22,23)/t9-,11-,14?,15?/m1/s1
InChIKeyASNVMGMQMCFROL-SZUCHGLFSA-N
XLogP2.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

6-cyclopropyl-N-{rel-(3R,4S)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine dihydrochloride
CID 72877336
4-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylbutanamide
CID 91769461
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
6-tert-butyl-N-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]pyrimidin-4-amine
CID 123580378
6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 126546272
6-tert-butyl-N-[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]pyrimidin-4-amine
CID 126724703
6-tert-butyl-N-[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]pyrimidin-4-amine
CID 126724704
6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine;molecular hydrogen
CID 144655725
2-[6-[[6-(Trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 168204705
(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
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

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-[(2R)-2-(trifluoromethyl)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-[(2R)-2-(trifluoromethyl)azetidin-1-yl]propan-1-one (CID 178126722) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1CC[C@@H]1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ASNVMGMQMCFROL-SZUCHGLFSA-N. The full InChI is InChI=1S/C16H18F4N4O/c1-9(13(25)24-3-2-11(24)16(18,19)20)23-12-4-10(21-8-22-12)14-5-15(17,6-14)7-14/h4,8-9,11H,2-3,5-7H2,1H3,(H,21,22,23)/t9-,11-,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-[(2R)-2-(trifluoromethyl)azetidin-1-yl]propan-1-one?
(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 has a molecular weight of 358.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(2R)-2-(trifluoromethyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).