N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine

C25H25F3N6OS — CID 170610488

IUPACN',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine
SMILESC=C(NCCN(C)C)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CS(=O)CC3)cn1
InChIInChI=1S/C25H25F3N6OS/c1-14(29-7-8-34(2)3)20-5-4-15(11-30-20)23-18-13-36(35)9-6-16(18)22-17-12-31-33-21(17)10-19(24(22)32-23)25(26,27)28/h4-5,10-12,29H,1,6-9,13H2,2-3H3,(H,31,33)
InChIKeyWQVFBQDOPDSUJK-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.12
Rot. Bonds6

About N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine

N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine (PubChem CID 170610488) has the molecular formula C25H25F3N6OS and a molecular weight of 514.58 g/mol. Its IUPAC name is N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine
PubChem CID170610488
Molecular FormulaC25H25F3N6OS
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC NameN',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine
SMILESC=C(NCCN(C)C)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CS(=O)CC3)cn1
InChIInChI=1S/C25H25F3N6OS/c1-14(29-7-8-34(2)3)20-5-4-15(11-30-20)23-18-13-36(35)9-6-16(18)22-17-12-31-33-21(17)10-19(24(22)32-23)25(26,27)28/h4-5,10-12,29H,1,6-9,13H2,2-3H3,(H,31,33)
InChIKeyWQVFBQDOPDSUJK-UHFFFAOYSA-N
XLogP4.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide
CID 177299981
N-[2-(dimethylamino)ethyl]-5-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-2-carboxamide
CID 177299839
N-hydroxy-5-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]pyridine-2-carboxamide
CID 177299877
2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine
CID 170610565
N,N,N'-trimethyl-N'-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]ethane-1,2-diamine
CID 155151683
N-[2-(dimethylamino)ethyl]-5-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-2-carboxamide
CID 177299967
N-[1-[4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-6-yl)phenyl]ethenyl]-N',N'-dimethylethane-1,2-diamine
CID 170610396
5-(1-aminoisoquinolin-7-yl)-N-[2-(dimethylamino)ethyl]-1H-indazole-3-carboxamide
CID 171446247
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide
CID 170610391
N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine
CID 160632986
5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 155151948
N',N'-dimethyl-N-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine
CID 155151627

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine (CID 170610488) is N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine is C=C(NCCN(C)C)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CS(=O)CC3)cn1.
What is the InChIKey of N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine?
The InChIKey is WQVFBQDOPDSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS/c1-14(29-7-8-34(2)3)20-5-4-15(11-30-20)23-18-13-36(35)9-6-16(18)22-17-12-31-33-21(17)10-19(24(22)32-23)25(26,27)28/h4-5,10-12,29H,1,6-9,13H2,2-3H3,(H,31,33).
What are the key properties of N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine has a molecular weight of 514.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine is sourced from PubChem (CID 170610488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).