(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C17H17ClF3N5O2 — CID 178127193

IUPAC(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(-c2ccc(Cl)cn2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C17H17ClF3N5O2/c1-9(16(27)26-7-14(10(26)2)28-17(19,20)21)25-15-5-13(23-8-24-15)12-4-3-11(18)6-22-12/h3-6,8-10,14H,7H2,1-2H3,(H,23,24,25)/t9-,10+,14+/m1/s1
InChIKeyLQPTWERYKCIGHP-BFVZDQMLSA-N
MW415.80 g/mol
LogP3.13
Rot. Bonds5

About (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178127193) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178127193
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(-c2ccc(Cl)cn2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C17H17ClF3N5O2/c1-9(16(27)26-7-14(10(26)2)28-17(19,20)21)25-15-5-13(23-8-24-15)12-4-3-11(18)6-22-12/h3-6,8-10,14H,7H2,1-2H3,(H,23,24,25)/t9-,10+,14+/m1/s1
InChIKeyLQPTWERYKCIGHP-BFVZDQMLSA-N
XLogP3.13
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[6-(5-chloro-2-pyridinyl)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)-1-(azetidin-1-yl)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126635
5-chloro-2-[5-fluoro-6-[[(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]benzonitrile
CID 178126883
(2R)-2-[[6-(3,5-difluoro-2-pyridinyl)-5-fluoropyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127424
(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126578
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
CID 178127268
(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126859
(2R)-1-[(2S,3R)-3-ethoxy-2-methylazetidin-1-yl]-2-[(7-methylquinazolin-4-yl)amino]propan-1-one
CID 178126909
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-[(2S,4R)-2-methyl-4-(trifluoromethoxy)pyrrolidin-1-yl]propan-1-one
CID 178127782
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
CID 178127368
(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
(2R)-1-(azetidin-1-yl)-2-[(6-chloro-5-fluoropyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
CID 178126579
(2S)-N-(5-chloro-2-pyridinyl)-2-(4-fluoropiperidin-1-yl)propanamide
CID 164584586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178127193) is (2R)-2-[[6-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(-c2ccc(Cl)cn2)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is LQPTWERYKCIGHP-BFVZDQMLSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-9(16(27)26-7-14(10(26)2)28-17(19,20)21)25-15-5-13(23-8-24-15)12-4-3-11(18)6-22-12/h3-6,8-10,14H,7H2,1-2H3,(H,23,24,25)/t9-,10+,14+/m1/s1.
What are the key properties of (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 415.80 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178127193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).