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

C30H24Cl2F3N9O6 — CID 136947791

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23Cl2N9O4.C2HF3O2/c1-15-3-2-4-23(20-10-17(7-8-31-20)39-25(33-27(15)41)11-21(35-39)28(42)43)37-14-32-19(12-26(37)40)18-9-16(29)5-6-22(18)38-13-24(30)34-36-38;3-2(4,5)1(6)7/h5-15,23H,2-4H2,1H3,(H,33,41)(H,42,43);(H,6,7)/t15-,23+;/m1./s1
InChIKeyZSBDWBLHRAPHMS-WUTOIGTNSA-N
MW734.48 g/mol
LogP5.06
Rot. Bonds4

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

(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 136947791) has the molecular formula C30H24Cl2F3N9O6 and a molecular weight of 734.48 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID136947791
Molecular FormulaC30H24Cl2F3N9O6
Molecular Weight734.48 g/mol
Exact Mass733.12
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23Cl2N9O4.C2HF3O2/c1-15-3-2-4-23(20-10-17(7-8-31-20)39-25(33-27(15)41)11-21(35-39)28(42)43)37-14-32-19(12-26(37)40)18-9-16(29)5-6-22(18)38-13-24(30)34-36-38;3-2(4,5)1(6)7/h5-15,23H,2-4H2,1H3,(H,33,41)(H,42,43);(H,6,7)/t15-,23+;/m1./s1
InChIKeyZSBDWBLHRAPHMS-WUTOIGTNSA-N
XLogP5.06
TPSA200.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.48
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 136947791) is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZSBDWBLHRAPHMS-WUTOIGTNSA-N. The full InChI is InChI=1S/C28H23Cl2N9O4.C2HF3O2/c1-15-3-2-4-23(20-10-17(7-8-31-20)39-25(33-27(15)41)11-21(35-39)28(42)43)37-14-32-19(12-26(37)40)18-9-16(29)5-6-22(18)38-13-24(30)34-36-38;3-2(4,5)1(6)7/h5-15,23H,2-4H2,1H3,(H,33,41)(H,42,43);(H,6,7)/t15-,23+;/m1./s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 734.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136947791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).