(9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid

C₃₀H₂₅Cl₃F₃N₉O₄ — CID 121248970

About (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid

(9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid (PubChem CID 121248970) has the molecular formula C₃₀H₂₅Cl₃F₃N₉O₄ and a molecular weight of 738.94 g/mol. Its IUPAC name is (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid
• PubChem CID: 121248970
• Molecular Formula: C₃₀H₂₅Cl₃F₃N₉O₄
• Molecular Weight: 738.94 g/mol
• Exact Mass: 737.10
• IUPAC Name: (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c(Cl)c2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H24Cl3N9O2.C2HF3O2/c1-15-4-3-5-22(19-10-16(8-9-32-19)26-20(35-27(15)41)12-34-38(26)2)39-14-33-25(24(31)28(39)42)18-11-17(29)6-7-21(18)40-13-23(30)36-37-40;3-2(4,5)1(6)7/h6-15,22H,3-5H2,1-2H3,(H,35,41);(H,6,7)/t15-,22+;/m1./s1
• InChIKey: SEQKASHWXYOBRM-GYOOIPBJSA-N
• XLogP: 6.23
• TPSA: 162.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid?

The IUPAC name of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid (CID 121248970) is (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid?

The canonical SMILES for (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)c(Cl)c2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid?

The InChIKey is SEQKASHWXYOBRM-GYOOIPBJSA-N. The full InChI is InChI=1S/C28H24Cl3N9O2.C2HF3O2/c1-15-4-3-5-22(19-10-16(8-9-32-19)26-20(35-27(15)41)12-34-38(26)2)39-14-33-25(24(31)28(39)42)18-11-17(29)6-7-21(18)40-13-23(30)36-37-40;3-2(4,5)1(6)7/h6-15,22H,3-5H2,1-2H3,(H,35,41);(H,6,7)/t15-,22+;/m1./s1.

What are the key properties of (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid?

(9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid has a molecular weight of 738.94 g/mol, XLogP of 6.23, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-13-[5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121248970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121248970 — identifiers, structure, computed properties (public domain)

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