(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane

C119H106Cl4F12N34O8 — CID 160740250

About (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane

(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane (PubChem CID 160740250) has the molecular formula C119H106Cl4F12N34O8 and a molecular weight of 2513.19 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane.

Molecular Properties

• Compound Name: (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane
• PubChem CID: 160740250
• Molecular Formula: C119H106Cl4F12N34O8
• Molecular Weight: 2513.19 g/mol
• Exact Mass: 2509.77
• IUPAC Name: (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane
• SMILES: C.C[C@@H]1CCC[C@H](n2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.[2H]C([2H])([2H])n1ncc2c1-c1cc(ccn1)[C@@H](n1ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc1=O)CCC[C@@H](C)C(=O)N2
• InChI: InChI=1S/2C30H26ClF3N8O2.2C29H25ClF3N9O2.CH4/c2*1-17-4-3-5-25(22-12-19(8-10-35-22)28-23(37-29(17)44)15-36-40(28)2)41-11-9-18(13-27(41)43)21-14-20(31)6-7-24(21)42-16-26(38-39-42)30(32,33)34;1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)14-35-40(27)2)42-26(43)11-18(13-36-42)20-12-19(30)6-7-23(20)41-15-25(38-39-41)29(31,32)33;1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)14-35-40(27)2)42-26(43)11-18(13-36-42)20-12-19(30)6-7-24(20)41-15-25(38-39-41)29(31,32)33;/h2*6-17,25H,3-5H2,1-2H3,(H,37,44);6-16,24H,3-5H2,1-2H3,(H,37,44);6-16,23H,3-5H2,1-2H3,(H,37,44);1H4/t2*17-,25+;16-,24+;16-,23+;/m1111./s1/i;;;2D3
• InChIKey: RVMCJSPTHSMFOS-YBJXQVLPSA-N
• XLogP: 23.07
• TPSA: 475.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 13
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.19
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane?

The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane (CID 160740250) is (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane.

What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane?

The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane is C.C[C@@H]1CCC[C@H](n2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.C[C@@H]1CCC[C@H](n2ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.[2H]C([2H])([2H])n1ncc2c1-c1cc(ccn1)[C@@H](n1ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc1=O)CCC[C@@H](C)C(=O)N2.

What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane?

The InChIKey is RVMCJSPTHSMFOS-YBJXQVLPSA-N. The full InChI is InChI=1S/2C30H26ClF3N8O2.2C29H25ClF3N9O2.CH4/c2*1-17-4-3-5-25(22-12-19(8-10-35-22)28-23(37-29(17)44)15-36-40(28)2)41-11-9-18(13-27(41)43)21-14-20(31)6-7-24(21)42-16-26(38-39-42)30(32,33)34;1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)14-35-40(27)2)42-26(43)11-18(13-36-42)20-12-19(30)6-7-23(20)41-15-25(38-39-41)29(31,32)33;1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)14-35-40(27)2)42-26(43)11-18(13-36-42)20-12-19(30)6-7-24(20)41-15-25(38-39-41)29(31,32)33;/h2*6-17,25H,3-5H2,1-2H3,(H,37,44);6-16,24H,3-5H2,1-2H3,(H,37,44);6-16,23H,3-5H2,1-2H3,(H,37,44);1H4/t2*17-,25+;16-,24+;16-,23+;/m1111./s1/i;;;2D3;.

What are the key properties of (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane?

(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane has a molecular weight of 2513.19 g/mol, XLogP of 23.07, 13 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,17-tetrazatricyclo[12.3.1.02,6]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one;bis((9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one);methane is sourced from PubChem (CID 160740250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).