17-(2-methoxyphenyl)-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

C32H24F3N7O — CID 4917659

IUPAC17-(2-methoxyphenyl)-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
SMILESCOc1ccccc1C1c2c(C)nn(-c3ccccn3)c2N=C2C(Nc3cccc(C(F)(F)F)c3)=Nc3ccccc3N21
InChIInChI=1S/C32H24F3N7O/c1-19-27-28(22-12-3-6-15-25(22)43-2)41-24-14-5-4-13-23(24)38-29(37-21-11-9-10-20(18-21)32(33,34)35)31(41)39-30(27)42(40-19)26-16-7-8-17-36-26/h3-18,28H,1-2H3,(H,37,38)
InChIKeySNSXLIPZJNBWTO-UHFFFAOYSA-N
MW579.59 g/mol
LogP7.40
Rot. Bonds4

About 17-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 4917659) has the molecular formula C32H24F3N7O and a molecular weight of 579.59 g/mol. Its IUPAC name is 17-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 CID4917659
Molecular FormulaC32H24F3N7O
Molecular Weight579.59 g/mol
Exact Mass579.20
IUPAC Name17-(2-methoxyphenyl)-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
SMILESCOc1ccccc1C1c2c(C)nn(-c3ccccn3)c2N=C2C(Nc3cccc(C(F)(F)F)c3)=Nc3ccccc3N21
InChIInChI=1S/C32H24F3N7O/c1-19-27-28(22-12-3-6-15-25(22)43-2)41-24-14-5-4-13-23(24)38-29(37-21-11-9-10-20(18-21)32(33,34)35)31(41)39-30(27)42(40-19)26-16-7-8-17-36-26/h3-18,28H,1-2H3,(H,37,38)
InChIKeySNSXLIPZJNBWTO-UHFFFAOYSA-N
XLogP7.40
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 17-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 4917659) is 17-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1C1c2c(C)nn(-c3ccccn3)c2N=C2C(Nc3cccc(C(F)(F)F)c3)=Nc3ccccc3N21.
What is the InChIKey of 17-(2-methoxyphenyl)-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 SNSXLIPZJNBWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N7O/c1-19-27-28(22-12-3-6-15-25(22)43-2)41-24-14-5-4-13-23(24)38-29(37-21-11-9-10-20(18-21)32(33,34)35)31(41)39-30(27)42(40-19)26-16-7-8-17-36-26/h3-18,28H,1-2H3,(H,37,38).
What are the key properties of 17-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 579.59 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-methoxyphenyl)-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 4917659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).