tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride

C45H52ClF6N9O7 — CID 158100452

About tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride

tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride (PubChem CID 158100452) has the molecular formula C45H52ClF6N9O7 and a molecular weight of 980.41 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
• PubChem CID: 158100452
• Molecular Formula: C45H52ClF6N9O7
• Molecular Weight: 980.41 g/mol
• Exact Mass: 979.36
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
• InChI: InChI=1S/C23H25F3N4O3.C11H9F3N4.C11H17NO4.ClH/c1-22(2,3)33-21(32)30-17-8-14(17)9-18(30)19(31)6-5-15-10-16(29-12-28-15)13-4-7-20(27-11-13)23(24,25)26;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;/h4,7,10-12,14,17-18H,5-6,8-9H2,1-3H3;1-3,5-6H,4,15H2;6-8H,4-5H2,1-3H3,(H,13,14);1H/t14-,17-,18+;;6-,7-,8+;/m1.1./s1
• InChIKey: VTATVBNRDMBVNA-YBINGVHDSA-N
• XLogP: 8.36
• TPSA: 216.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.41
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride (CID 158100452) is tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?

The InChIKey is VTATVBNRDMBVNA-YBINGVHDSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C11H9F3N4.C11H17NO4.ClH/c1-22(2,3)33-21(32)30-17-8-14(17)9-18(30)19(31)6-5-15-10-16(29-12-28-15)13-4-7-20(27-11-13)23(24,25)26;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;/h4,7,10-12,14,17-18H,5-6,8-9H2,1-3H3;1-3,5-6H,4,15H2;6-8H,4-5H2,1-3H3,(H,13,14);1H/t14-,17-,18+;;6-,7-,8+;/m1.1./s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?

tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride has a molecular weight of 980.41 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 158100452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).