2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid

C31H26Cl2F3N9O6 — CID 118277569

About 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118277569) has the molecular formula C31H26Cl2F3N9O6 and a molecular weight of 748.51 g/mol. Its IUPAC name is 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 118277569
• Molecular Formula: C31H26Cl2F3N9O6
• Molecular Weight: 748.51 g/mol
• Exact Mass: 747.13
• IUPAC Name: 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2CC(=O)O)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H25Cl2N9O4.C2HF3O2/c1-16-3-2-4-24(21-9-17(7-8-32-21)28-22(35-29(16)44)12-34-40(28)14-27(42)43)38-15-33-20(11-26(38)41)19-10-18(30)5-6-23(19)39-13-25(31)36-37-39;3-2(4,5)1(6)7/h5-13,15-16,24H,2-4,14H2,1H3,(H,35,44)(H,42,43);(H,6,7)/t16-,24+;/m1./s1
• InChIKey: XTFUKXNKGJQNLF-AUALFVNHSA-N
• XLogP: 5.12
• TPSA: 200.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 118277569) is 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2CC(=O)O)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XTFUKXNKGJQNLF-AUALFVNHSA-N. The full InChI is InChI=1S/C29H25Cl2N9O4.C2HF3O2/c1-16-3-2-4-24(21-9-17(7-8-32-21)28-22(35-29(16)44)12-34-40(28)14-27(42)43)38-15-33-20(11-26(38)41)19-10-18(30)5-6-23(19)39-13-25(31)36-37-39;3-2(4,5)1(6)7/h5-13,15-16,24H,2-4,14H2,1H3,(H,35,44)(H,42,43);(H,6,7)/t16-,24+;/m1./s1.

What are the key properties of 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 748.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118277569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).