17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H26F3N7O2 — CID 5029355

IUPAC17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4cccc(C(F)(F)F)c4)=Nc4ccccc4N32)cc1OC
InChIInChI=1S/C33H26F3N7O2/c1-19-28-29(20-14-15-25(44-2)26(17-20)45-3)42-24-12-5-4-11-23(24)39-30(38-22-10-8-9-21(18-22)33(34,35)36)32(42)40-31(28)43(41-19)27-13-6-7-16-37-27/h4-18,29H,1-3H3,(H,38,39)
InChIKeyCGXHPZLXPPDKFP-UHFFFAOYSA-N
MW609.61 g/mol
LogP7.41
Rot. Bonds5

About 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 5029355) has the molecular formula C33H26F3N7O2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID5029355
Molecular FormulaC33H26F3N7O2
Molecular Weight609.61 g/mol
Exact Mass609.21
IUPAC Name17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4cccc(C(F)(F)F)c4)=Nc4ccccc4N32)cc1OC
InChIInChI=1S/C33H26F3N7O2/c1-19-28-29(20-14-15-25(44-2)26(17-20)45-3)42-24-12-5-4-11-23(24)39-30(38-22-10-8-9-21(18-22)33(34,35)36)32(42)40-31(28)43(41-19)27-13-6-7-16-37-27/h4-18,29H,1-3H3,(H,38,39)
InChIKeyCGXHPZLXPPDKFP-UHFFFAOYSA-N
XLogP7.41
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 5029355) is 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is COc1ccc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4cccc(C(F)(F)F)c4)=Nc4ccccc4N32)cc1OC.
What is the InChIKey of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is CGXHPZLXPPDKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O2/c1-19-28-29(20-14-15-25(44-2)26(17-20)45-3)42-24-12-5-4-11-23(24)39-30(38-22-10-8-9-21(18-22)33(34,35)36)32(42)40-31(28)43(41-19)27-13-6-7-16-37-27/h4-18,29H,1-3H3,(H,38,39).
What are the key properties of 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 609.61 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,4-dimethoxyphenyl)-15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 5029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).