15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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

C34H28F3N7O3 — CID 5028443

IUPAC15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4cccc(C(F)(F)F)c4)=Nc4ccccc4N32)cc(OC)c1OC
InChIInChI=1S/C34H28F3N7O3/c1-19-28-29(20-16-25(45-2)30(47-4)26(17-20)46-3)43-24-13-6-5-12-23(24)40-31(39-22-11-9-10-21(18-22)34(35,36)37)33(43)41-32(28)44(42-19)27-14-7-8-15-38-27/h5-18,29H,1-4H3,(H,39,40)
InChIKeyGPWIGPKEIYUKDE-UHFFFAOYSA-N
MW639.64 g/mol
LogP7.42
Rot. Bonds6

About 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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

15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 5028443) has the molecular formula C34H28F3N7O3 and a molecular weight of 639.64 g/mol. Its IUPAC name is 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 Name15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 CID5028443
Molecular FormulaC34H28F3N7O3
Molecular Weight639.64 g/mol
Exact Mass639.22
IUPAC Name15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4cccc(C(F)(F)F)c4)=Nc4ccccc4N32)cc(OC)c1OC
InChIInChI=1S/C34H28F3N7O3/c1-19-28-29(20-16-25(45-2)30(47-4)26(17-20)46-3)43-24-13-6-5-12-23(24)40-31(39-22-11-9-10-21(18-22)34(35,36)37)33(43)41-32(28)44(42-19)27-14-7-8-15-38-27/h5-18,29H,1-4H3,(H,39,40)
InChIKeyGPWIGPKEIYUKDE-UHFFFAOYSA-N
XLogP7.42
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 5028443) is 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 COc1cc(C2c3c(C)nn(-c4ccccn4)c3N=C3C(Nc4cccc(C(F)(F)F)c4)=Nc4ccccc4N32)cc(OC)c1OC.
What is the InChIKey of 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 GPWIGPKEIYUKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N7O3/c1-19-28-29(20-16-25(45-2)30(47-4)26(17-20)46-3)43-24-13-6-5-12-23(24)40-31(39-22-11-9-10-21(18-22)34(35,36)37)33(43)41-32(28)44(42-19)27-14-7-8-15-38-27/h5-18,29H,1-4H3,(H,39,40).
What are the key properties of 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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?
15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 639.64 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-13-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]-17-(3,4,5-trimethoxyphenyl)-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 5028443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).