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

C30H26Cl2F3N9O4 — CID 118277195

IUPAC(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(n2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25Cl2N9O2.C2HF3O2/c1-16-5-3-8-24(19-6-4-7-20(33-19)27-22(34-28(16)41)13-32-37(27)2)38-15-31-21(12-26(38)40)18-11-17(29)9-10-23(18)39-14-25(30)35-36-39;3-2(4,5)1(6)7/h4,6-7,9-16,24H,3,5,8H2,1-2H3,(H,34,41);(H,6,7)/t16-,24+;/m1./s1
InChIKeyHXORCXZYCHGPOE-AUALFVNHSA-N
MW704.50 g/mol
LogP5.57
Rot. Bonds3

About (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118277195) has the molecular formula C30H26Cl2F3N9O4 and a molecular weight of 704.50 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid
PubChem CID118277195
Molecular FormulaC30H26Cl2F3N9O4
Molecular Weight704.50 g/mol
Exact Mass703.14
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cccc(n2)-c2c(cnn2C)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25Cl2N9O2.C2HF3O2/c1-16-5-3-8-24(19-6-4-7-20(33-19)27-22(34-28(16)41)13-32-37(27)2)38-15-31-21(12-26(38)40)18-11-17(29)9-10-23(18)39-14-25(30)35-36-39;3-2(4,5)1(6)7/h4,6-7,9-16,24H,3,5,8H2,1-2H3,(H,34,41);(H,6,7)/t16-,24+;/m1./s1
InChIKeyHXORCXZYCHGPOE-AUALFVNHSA-N
XLogP5.57
TPSA162.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3,9-dimethyl-3,4,7,18-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid (CID 118277195) is (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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)cc2=O)c2cccc(n2)-c2c(cnn2C)NC1=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]-3,9-dimethyl-3,4,7,18-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 HXORCXZYCHGPOE-AUALFVNHSA-N. The full InChI is InChI=1S/C28H25Cl2N9O2.C2HF3O2/c1-16-5-3-8-24(19-6-4-7-20(33-19)27-22(34-28(16)41)13-32-37(27)2)38-15-31-21(12-26(38)40)18-11-17(29)9-10-23(18)39-14-25(30)35-36-39;3-2(4,5)1(6)7/h4,6-7,9-16,24H,3,5,8H2,1-2H3,(H,34,41);(H,6,7)/t16-,24+;/m1./s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,18-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 704.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 11 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]-3,9-dimethyl-3,4,7,18-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 118277195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).