(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine

C₅₁H₅₀Cl₂F₆N₁₂O₅ — CID 158066449

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

(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine (PubChem CID 158066449) has the molecular formula C₅₁H₅₀Cl₂F₆N₁₂O₅ and a molecular weight of 1095.93 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine
• PubChem CID: 158066449
• Molecular Formula: C₅₁H₅₀Cl₂F₆N₁₂O₅
• Molecular Weight: 1095.93 g/mol
• Exact Mass: 1094.33
• IUPAC Name: (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine
• SMILES: FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.Nc1ccnc(OC2CCOCC2)n1.O=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H24ClF3N6O3.C16H13ClF3N3.C9H13N3O2/c27-19-13-20-23(34-22(19)15-2-1-3-16(12-15)26(28,29)30)36(17-5-9-35(20)14-17)25(37)33-21-4-8-31-24(32-21)39-18-6-10-38-11-7-18;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;10-8-1-4-11-9(12-8)14-7-2-5-13-6-3-7/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,31,32,33,37);1-3,6-7,11H,4-5,8H2,(H,21,22);1,4,7H,2-3,5-6H2,(H2,10,11,12)/t17-;11-;/m00./s1
• InChIKey: FLHBPJYEQYDRLQ-DDXHIYCESA-N
• XLogP: 10.44
• TPSA: 191.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.93
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine (CID 158066449) is (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine.

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

The canonical SMILES for (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine is FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.Nc1ccnc(OC2CCOCC2)n1.O=C(Nc1ccnc(OC2CCOCC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

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

The InChIKey is FLHBPJYEQYDRLQ-DDXHIYCESA-N. The full InChI is InChI=1S/C26H24ClF3N6O3.C16H13ClF3N3.C9H13N3O2/c27-19-13-20-23(34-22(19)15-2-1-3-16(12-15)26(28,29)30)36(17-5-9-35(20)14-17)25(37)33-21-4-8-31-24(32-21)39-18-6-10-38-11-7-18;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;10-8-1-4-11-9(12-8)14-7-2-5-13-6-3-7/h1-4,8,12-13,17-18H,5-7,9-11,14H2,(H,31,32,33,37);1-3,6-7,11H,4-5,8H2,(H,21,22);1,4,7H,2-3,5-6H2,(H2,10,11,12)/t17-;11-;/m00./s1.

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

(9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine has a molecular weight of 1095.93 g/mol, XLogP of 10.44, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-(oxan-4-yloxy)pyrimidin-4-amine is sourced from PubChem (CID 158066449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158066449 — identifiers, structure, computed properties (public domain)

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