(17R)-17-[4-(dimethylamino)phenyl]-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

C33H27F3N8 — CID 94483007

IUPAC(17R)-17-[4-(dimethylamino)phenyl]-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
SMILESCc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(N(C)C)cc1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21
InChIInChI=1S/C33H27F3N8/c1-20-28-29(21-14-16-24(17-15-21)42(2)3)43-26-12-5-4-11-25(26)39-30(38-23-10-8-9-22(19-23)33(34,35)36)32(43)40-31(28)44(41-20)27-13-6-7-18-37-27/h4-19,29H,1-3H3,(H,38,39)/t29-/m1/s1
InChIKeyPYNLNWZBZBNYGV-GDLZYMKVSA-N
MW592.63 g/mol
LogP7.46
Rot. Bonds4

About (17R)-17-[4-(dimethylamino)phenyl]-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

(17R)-17-[4-(dimethylamino)phenyl]-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 94483007) has the molecular formula C33H27F3N8 and a molecular weight of 592.63 g/mol. Its IUPAC name is (17R)-17-[4-(dimethylamino)phenyl]-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 Name(17R)-17-[4-(dimethylamino)phenyl]-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 CID94483007
Molecular FormulaC33H27F3N8
Molecular Weight592.63 g/mol
Exact Mass592.23
IUPAC Name(17R)-17-[4-(dimethylamino)phenyl]-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
SMILESCc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(N(C)C)cc1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21
InChIInChI=1S/C33H27F3N8/c1-20-28-29(21-14-16-24(17-15-21)42(2)3)43-26-12-5-4-11-25(26)39-30(38-23-10-8-9-22(19-23)33(34,35)36)32(43)40-31(28)44(41-20)27-13-6-7-18-37-27/h4-19,29H,1-3H3,(H,38,39)/t29-/m1/s1
InChIKeyPYNLNWZBZBNYGV-GDLZYMKVSA-N
XLogP7.46
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (17R)-17-[4-(dimethylamino)phenyl]-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 (17R)-17-[4-(dimethylamino)phenyl]-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 (17R)-17-[4-(dimethylamino)phenyl]-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 94483007) is (17R)-17-[4-(dimethylamino)phenyl]-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 (17R)-17-[4-(dimethylamino)phenyl]-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 (17R)-17-[4-(dimethylamino)phenyl]-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 Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(N(C)C)cc1)N1C(=N2)C(Nc2cccc(C(F)(F)F)c2)=Nc2ccccc21.
What is the InChIKey of (17R)-17-[4-(dimethylamino)phenyl]-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 PYNLNWZBZBNYGV-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H27F3N8/c1-20-28-29(21-14-16-24(17-15-21)42(2)3)43-26-12-5-4-11-25(26)39-30(38-23-10-8-9-22(19-23)33(34,35)36)32(43)40-31(28)44(41-20)27-13-6-7-18-37-27/h4-19,29H,1-3H3,(H,38,39)/t29-/m1/s1.
What are the key properties of (17R)-17-[4-(dimethylamino)phenyl]-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?
(17R)-17-[4-(dimethylamino)phenyl]-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 592.63 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-[4-(dimethylamino)phenyl]-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 94483007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).