(9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane

C49H54Cl2F6N12O5S4 — CID 158986112

About (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane

(9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane (PubChem CID 158986112) has the molecular formula C49H54Cl2F6N12O5S4 and a molecular weight of 1204.21 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane
• PubChem CID: 158986112
• Molecular Formula: C49H54Cl2F6N12O5S4
• Molecular Weight: 1204.21 g/mol
• Exact Mass: 1202.25
• IUPAC Name: (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane
• SMILES: FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.Nc1ccnc(O[C@H]2CCOC2)n1.O=C(Nc1ccnc(O[C@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.S.S.S.S
• InChI: InChI=1S/C25H22ClF3N6O3.C16H13ClF3N3.C8H11N3O2.4H2S/c26-18-11-19-22(33-21(18)14-2-1-3-15(10-14)25(27,28)29)35(16-5-8-34(19)12-16)24(36)32-20-4-7-30-23(31-20)38-17-6-9-37-13-17;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;9-7-1-3-10-8(11-7)13-6-2-4-12-5-6;;;;/h1-4,7,10-11,16-17H,5-6,8-9,12-13H2,(H,30,31,32,36);1-3,6-7,11H,4-5,8H2,(H,21,22);1,3,6H,2,4-5H2,(H2,9,10,11);4*1H2/t16-,17-;11-;6-;;;;/m000..../s1
• InChIKey: JPOXTRBOZBFBIU-UWVCIBMXSA-N
• XLogP: 10.11
• TPSA: 191.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.21
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane?

The IUPAC name of (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane (CID 158986112) is (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane.

What is the SMILES notation for (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane?

The canonical SMILES for (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane is FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.Nc1ccnc(O[C@H]2CCOC2)n1.O=C(Nc1ccnc(O[C@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.S.S.S.S.

What is the InChIKey of (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane?

The InChIKey is JPOXTRBOZBFBIU-UWVCIBMXSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3.C16H13ClF3N3.C8H11N3O2.4H2S/c26-18-11-19-22(33-21(18)14-2-1-3-15(10-14)25(27,28)29)35(16-5-8-34(19)12-16)24(36)32-20-4-7-30-23(31-20)38-17-6-9-37-13-17;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;9-7-1-3-10-8(11-7)13-6-2-4-12-5-6;;;;/h1-4,7,10-11,16-17H,5-6,8-9,12-13H2,(H,30,31,32,36);1-3,6-7,11H,4-5,8H2,(H,21,22);1,3,6H,2,4-5H2,(H2,9,10,11);4*1H2/t16-,17-;11-;6-;;;;/m000..../s1.

What are the key properties of (9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane?

(9S)-4-chloro-N-[2-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane has a molecular weight of 1204.21 g/mol, XLogP of 10.11, 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-[(3S)-oxolan-3-yl]oxypyrimidin-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-[(3S)-oxolan-3-yl]oxypyrimidin-4-amine;sulfane is sourced from PubChem (CID 158986112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).