(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one

C15H13ClF3N5O2S — CID 138482854

IUPAC(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCNc1nc(Nc2sc([C@]34CC[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N5O2S/c1-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-2-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)/t6-,14-/m0/s1
InChIKeyFGZBXZATIVFWTN-MDAAJZPYSA-N
MW419.82 g/mol
LogP3.60
Rot. Bonds4

About (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one

(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 138482854) has the molecular formula C15H13ClF3N5O2S and a molecular weight of 419.82 g/mol. Its IUPAC name is (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID138482854
Molecular FormulaC15H13ClF3N5O2S
Molecular Weight419.82 g/mol
Exact Mass419.04
IUPAC Name(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCNc1nc(Nc2sc([C@]34CC[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N5O2S/c1-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-2-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)/t6-,14-/m0/s1
InChIKeyFGZBXZATIVFWTN-MDAAJZPYSA-N
XLogP3.60
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 138482854) is (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one is CNc1nc(Nc2sc([C@]34CC[C@H]3COC4=O)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is FGZBXZATIVFWTN-MDAAJZPYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O2S/c1-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-2-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)/t6-,14-/m0/s1.
What are the key properties of (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 419.82 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 138482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).