(1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one

C15H11ClF3N5O2S — CID 130419532

About (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one

(1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one (PubChem CID 130419532) has the molecular formula C15H11ClF3N5O2S and a molecular weight of 417.80 g/mol. Its IUPAC name is (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one.

Molecular Properties

• Compound Name: (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one
• PubChem CID: 130419532
• Molecular Formula: C15H11ClF3N5O2S
• Molecular Weight: 417.80 g/mol
• Exact Mass: 417.03
• IUPAC Name: (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one
• SMILES: CNc1nc(Nc2sc([C@]34C(=O)OC5[C@H]3[C@@]54C)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C15H11ClF3N5O2S/c1-13-5-6(13)26-11(25)14(5,13)10-22-7(16)9(27-10)24-12-21-3-4(15(17,18)19)8(20-2)23-12/h3,5-6H,1-2H3,(H2,20,21,23,24)/t5-,6?,13-,14-/m0/s1
• InChIKey: XUFFLLKTEWDOJU-MKLNSPQQSA-N
• XLogP: 3.20
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.80
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one?

The IUPAC name of (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one (CID 130419532) is (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one.

What is the SMILES notation for (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one?

The canonical SMILES for (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one is CNc1nc(Nc2sc([C@]34C(=O)OC5[C@H]3[C@@]54C)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one?

The InChIKey is XUFFLLKTEWDOJU-MKLNSPQQSA-N. The full InChI is InChI=1S/C15H11ClF3N5O2S/c1-13-5-6(13)26-11(25)14(5,13)10-22-7(16)9(27-10)24-12-21-3-4(15(17,18)19)8(20-2)23-12/h3,5-6H,1-2H3,(H2,20,21,23,24)/t5-,6?,13-,14-/m0/s1.

What are the key properties of (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one?

(1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one has a molecular weight of 417.80 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S)-5-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1-methyl-3-oxatricyclo[3.1.0.02,6]hexan-4-one is sourced from PubChem (CID 130419532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).