[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

C27H27F3N8O2S2 — CID 144984170

About [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (PubChem CID 144984170) has the molecular formula C27H27F3N8O2S2 and a molecular weight of 616.70 g/mol. Its IUPAC name is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.

Molecular Properties

• Compound Name: [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
• PubChem CID: 144984170
• Molecular Formula: C27H27F3N8O2S2
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.17
• IUPAC Name: [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
• SMILES: Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5C[C@H]4CN(c4nc(C(C)(C)O)ncc4C(F)(F)F)C5)cn3)n2)s1
• InChI: InChI=1S/C27H27F3N8O2S2/c1-13-21(42-14(2)33-13)19-12-41-25(34-19)35-20-6-5-15(8-31-20)23(39)38-16-7-17(38)11-37(10-16)22-18(27(28,29)30)9-32-24(36-22)26(3,4)40/h5-6,8-9,12,16-17,40H,7,10-11H2,1-4H3,(H,31,34,35)/t16-,17+
• InChIKey: HOQGRQLJYBAOLI-CALCHBBNSA-N
• XLogP: 5.16
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?

The IUPAC name of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone (CID 144984170) is [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone.

What is the SMILES notation for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?

The canonical SMILES for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5C[C@H]4CN(c4nc(C(C)(C)O)ncc4C(F)(F)F)C5)cn3)n2)s1.

What is the InChIKey of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?

The InChIKey is HOQGRQLJYBAOLI-CALCHBBNSA-N. The full InChI is InChI=1S/C27H27F3N8O2S2/c1-13-21(42-14(2)33-13)19-12-41-25(34-19)35-20-6-5-15(8-31-20)23(39)38-16-7-17(38)11-37(10-16)22-18(27(28,29)30)9-32-24(36-22)26(3,4)40/h5-6,8-9,12,16-17,40H,7,10-11H2,1-4H3,(H,31,34,35)/t16-,17+.

What are the key properties of [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone?

[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone has a molecular weight of 616.70 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-[2-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone is sourced from PubChem (CID 144984170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).