(9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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

C33H32ClF3N8O4 — CID 118277186

IUPAC(9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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
SMILESCc1nn(C)cc1-c1ccc(Cl)cc1-c1cc(=O)n([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31ClN8O2.C2HF3O2/c1-18-6-5-7-28(26-12-20(10-11-33-26)30-27(36-31(18)42)15-35-39(30)4)40-17-34-25(14-29(40)41)23-13-21(32)8-9-22(23)24-16-38(3)37-19(24)2;3-2(4,5)1(6)7/h8-18,28H,5-7H2,1-4H3,(H,36,42);(H,6,7)/t18-,28+;/m1./s1
InChIKeyIVMAHEQTNUPXKK-ZCQCUBGDSA-N
MW697.12 g/mol
LogP6.05
Rot. Bonds3

About (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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-(1,3-dimethylpyrazol-4-yl)phenyl]-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 118277186) has the molecular formula C33H32ClF3N8O4 and a molecular weight of 697.12 g/mol. Its IUPAC name is (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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-(1,3-dimethylpyrazol-4-yl)phenyl]-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 CID118277186
Molecular FormulaC33H32ClF3N8O4
Molecular Weight697.12 g/mol
Exact Mass696.22
IUPAC Name(9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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
SMILESCc1nn(C)cc1-c1ccc(Cl)cc1-c1cc(=O)n([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31ClN8O2.C2HF3O2/c1-18-6-5-7-28(26-12-20(10-11-33-26)30-27(36-31(18)42)15-35-39(30)4)40-17-34-25(14-29(40)41)23-13-21(32)8-9-22(23)24-16-38(3)37-19(24)2;3-2(4,5)1(6)7/h8-18,28H,5-7H2,1-4H3,(H,36,42);(H,6,7)/t18-,28+;/m1./s1
InChIKeyIVMAHEQTNUPXKK-ZCQCUBGDSA-N
XLogP6.05
TPSA149.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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-(1,3-dimethylpyrazol-4-yl)phenyl]-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 118277186) is (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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-(1,3-dimethylpyrazol-4-yl)phenyl]-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-(1,3-dimethylpyrazol-4-yl)phenyl]-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 Cc1nn(C)cc1-c1ccc(Cl)cc1-c1cc(=O)n([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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 IVMAHEQTNUPXKK-ZCQCUBGDSA-N. The full InChI is InChI=1S/C31H31ClN8O2.C2HF3O2/c1-18-6-5-7-28(26-12-20(10-11-33-26)30-27(36-31(18)42)15-35-39(30)4)40-17-34-25(14-29(40)41)23-13-21(32)8-9-22(23)24-16-38(3)37-19(24)2;3-2(4,5)1(6)7/h8-18,28H,5-7H2,1-4H3,(H,36,42);(H,6,7)/t18-,28+;/m1./s1.
What are the key properties of (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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-(1,3-dimethylpyrazol-4-yl)phenyl]-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 697.12 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[5-chloro-2-(1,3-dimethylpyrazol-4-yl)phenyl]-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 118277186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).