phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C44H44F6N12O5 — CID 159214129

About phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159214129) has the molecular formula C44H44F6N12O5 and a molecular weight of 934.90 g/mol. Its IUPAC name is phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159214129
• Molecular Formula: C44H44F6N12O5
• Molecular Weight: 934.90 g/mol
• Exact Mass: 934.35
• IUPAC Name: phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Nc1ncccn1
• InChI: InChI=1S/C21H20F3N3O3.C19H19F3N6O2.C4H5N3/c1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-11(19(20,21)22)9-15(29)13-3-4-14-16(25-13)28(12-5-8-27(14)10-12)18(30)26-17-23-6-2-7-24-17;5-4-6-2-1-3-7-4/h2-8,13-14H,9-12H2,1H3;2-4,6-7,11-12H,5,8-10H2,1H3,(H,23,24,26,30);1-3H,(H2,5,6,7)/t13-,14-;11-,12-;/m00./s1
• InChIKey: KQVVURSMEPMHDO-XEMQGPNOSA-N
• XLogP: 7.78
• TPSA: 205.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.90
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159214129) is phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Nc1ncccn1.

What is the InChIKey of phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is KQVVURSMEPMHDO-XEMQGPNOSA-N. The full InChI is InChI=1S/C21H20F3N3O3.C19H19F3N6O2.C4H5N3/c1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-11(19(20,21)22)9-15(29)13-3-4-14-16(25-13)28(12-5-8-27(14)10-12)18(30)26-17-23-6-2-7-24-17;5-4-6-2-1-3-7-4/h2-8,13-14H,9-12H2,1H3;2-4,6-7,11-12H,5,8-10H2,1H3,(H,23,24,26,30);1-3H,(H2,5,6,7)/t13-,14-;11-,12-;/m00./s1.

What are the key properties of phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 934.90 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate;pyrimidin-2-amine;(9S)-N-pyrimidin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159214129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).