(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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

C31H29ClF3N9O4 — CID 118277151

IUPAC(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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
SMILESCc1c(-c2cc(Cl)ccc2-n2ccnn2)ncn([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28ClN9O2.C2HF3O2/c1-17-5-4-6-25(22-13-19(9-10-31-22)27-23(35-28(17)40)15-34-37(27)3)38-16-32-26(18(2)29(38)41)21-14-20(30)7-8-24(21)39-12-11-33-36-39;3-2(4,5)1(6)7/h7-17,25H,4-6H2,1-3H3,(H,35,40);(H,6,7)/t17-,25+;/m1./s1
InChIKeyHEGOAMGENGSGEF-FUELLJNYSA-N
MW684.08 g/mol
LogP5.23
Rot. Bonds3

About (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 118277151) has the molecular formula C31H29ClF3N9O4 and a molecular weight of 684.08 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 CID118277151
Molecular FormulaC31H29ClF3N9O4
Molecular Weight684.08 g/mol
Exact Mass683.20
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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
SMILESCc1c(-c2cc(Cl)ccc2-n2ccnn2)ncn([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28ClN9O2.C2HF3O2/c1-17-5-4-6-25(22-13-19(9-10-31-22)27-23(35-28(17)40)15-34-37(27)3)38-16-32-26(18(2)29(38)41)21-14-20(30)7-8-24(21)39-12-11-33-36-39;3-2(4,5)1(6)7/h7-17,25H,4-6H2,1-3H3,(H,35,40);(H,6,7)/t17-,25+;/m1./s1
InChIKeyHEGOAMGENGSGEF-FUELLJNYSA-N
XLogP5.23
TPSA162.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.08
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 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-(triazol-1-yl)phenyl]-5-methyl-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-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 118277151) is (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 Cc1c(-c2cc(Cl)ccc2-n2ccnn2)ncn([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 HEGOAMGENGSGEF-FUELLJNYSA-N. The full InChI is InChI=1S/C29H28ClN9O2.C2HF3O2/c1-17-5-4-6-25(22-13-19(9-10-31-22)27-23(35-28(17)40)15-34-37(27)3)38-16-32-26(18(2)29(38)41)21-14-20(30)7-8-24(21)39-12-11-33-36-39;3-2(4,5)1(6)7/h7-17,25H,4-6H2,1-3H3,(H,35,40);(H,6,7)/t17-,25+;/m1./s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 684.08 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methyl-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 118277151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).