(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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

C31H28Cl2F4N8O4 — CID 91826768

IUPAC(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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
SMILESC[C@H]1C(=O)Nc2cnn(C)c2-c2ccnc(c2)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)CCC1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H27Cl2FN8O2.C2HF3O2/c1-16-21(32)4-6-25(22-11-18(7-9-33-22)28-23(35-29(16)42)14-34-38(28)2)39-10-8-17(12-27(39)41)20-13-19(30)3-5-24(20)40-15-26(31)36-37-40;3-2(4,5)1(6)7/h3,5,7,9,11-16,21,25H,4,6,8,10H2,1-2H3,(H,35,42);(H,6,7)/t16-,21?,25+;/m1./s1
InChIKeyOGLNSULKXAUVOM-SLAQUOQGSA-N
MW723.52 g/mol
LogP6.07
Rot. Bonds3

About (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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

(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 91826768) has the molecular formula C31H28Cl2F4N8O4 and a molecular weight of 723.52 g/mol. Its IUPAC name is (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 CID91826768
Molecular FormulaC31H28Cl2F4N8O4
Molecular Weight723.52 g/mol
Exact Mass722.15
IUPAC Name(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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
SMILESC[C@H]1C(=O)Nc2cnn(C)c2-c2ccnc(c2)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)CCC1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H27Cl2FN8O2.C2HF3O2/c1-16-21(32)4-6-25(22-11-18(7-9-33-22)28-23(35-29(16)42)14-34-38(28)2)39-10-8-17(12-27(39)41)20-13-19(30)3-5-24(20)40-15-26(31)36-37-40;3-2(4,5)1(6)7/h3,5,7,9,11-16,21,25H,4,6,8,10H2,1-2H3,(H,35,42);(H,6,7)/t16-,21?,25+;/m1./s1
InChIKeyOGLNSULKXAUVOM-SLAQUOQGSA-N
XLogP6.07
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.52
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 91826768) is (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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]1C(=O)Nc2cnn(C)c2-c2ccnc(c2)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)CCC1F.O=C(O)C(F)(F)F.
What is the InChIKey of (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 OGLNSULKXAUVOM-SLAQUOQGSA-N. The full InChI is InChI=1S/C29H27Cl2FN8O2.C2HF3O2/c1-16-21(32)4-6-25(22-11-18(7-9-33-22)28-23(35-29(16)42)14-34-38(28)2)39-10-8-17(12-27(39)41)20-13-19(30)3-5-24(20)40-15-26(31)36-37-40;3-2(4,5)1(6)7/h3,5,7,9,11-16,21,25H,4,6,8,10H2,1-2H3,(H,35,42);(H,6,7)/t16-,21?,25+;/m1./s1.
What are the key properties of (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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?
(9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 723.52 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-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 91826768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).