7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine

C61H69F3N10S — CID 177020779

IUPAC7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=C1CCC(c2nn(C)c3c(N4CCN(C(C)CCC5CCCCC5)CC4)cccc23)C(=C)N1.C=Cc1nc(N2CCc3ccnc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(C)c1C(F)(F)F
InChIInChI=1S/C32H26F3N5S.C29H43N5/c1-4-25-22(23-9-7-8-19(2)29(23)32(33,34)35)12-13-28(38-25)40-17-15-21-14-16-36-30(24(21)18-40)20(3)37-31-39-26-10-5-6-11-27(26)41-31;1-21-13-16-25(23(3)30-21)28-26-11-8-12-27(29(26)32(4)31-28)34-19-17-33(18-20-34)22(2)14-15-24-9-6-5-7-10-24/h4-14,16H,1,3,15,17-18H2,2H3,(H,37,39);8,11-12,22,24-25,30H,1,3,5-7,9-10,13-20H2,2,4H3
InChIKeyYAKQZSSKNXZNST-UHFFFAOYSA-N
MW1031.35 g/mol
LogP14.31
Rot. Bonds12

About 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine

7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 177020779) has the molecular formula C61H69F3N10S and a molecular weight of 1031.35 g/mol. Its IUPAC name is 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID177020779
Molecular FormulaC61H69F3N10S
Molecular Weight1031.35 g/mol
Exact Mass1030.54
IUPAC Name7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESC=C1CCC(c2nn(C)c3c(N4CCN(C(C)CCC5CCCCC5)CC4)cccc23)C(=C)N1.C=Cc1nc(N2CCc3ccnc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(C)c1C(F)(F)F
InChIInChI=1S/C32H26F3N5S.C29H43N5/c1-4-25-22(23-9-7-8-19(2)29(23)32(33,34)35)12-13-28(38-25)40-17-15-21-14-16-36-30(24(21)18-40)20(3)37-31-39-26-10-5-6-11-27(26)41-31;1-21-13-16-25(23(3)30-21)28-26-11-8-12-27(29(26)32(4)31-28)34-19-17-33(18-20-34)22(2)14-15-24-9-6-5-7-10-24/h4-14,16H,1,3,15,17-18H2,2H3,(H,37,39);8,11-12,22,24-25,30H,1,3,5-7,9-10,13-20H2,2,4H3
InChIKeyYAKQZSSKNXZNST-UHFFFAOYSA-N
XLogP14.31
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.35
LogP ≤ 514.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-benzylpropan-1-amine;2-butylguanidine;2-ethyl-1H-benzimidazole;2-ethylpiperidine;N-ethylpropan-1-amine;2-ethylsulfanyl-5-(trifluoromethyl)pyridine;N-ethyl-3-(trifluoromethyl)pyridin-2-amine;2-methanidylpyrazine;4-methanidylpyridazine;2-methanidyl-N,N,2-trimethylpropan-1-amine;2,4,4,6,6-pentamethyl-N-propylheptan-2-amine;N-propylnaphthalen-1-amine;N-(pyridazin-3-ylmethyl)propan-1-amine;N-(pyrimidin-5-ylmethyl)propan-1-amine;trans-(1S,2S)-N-benzyl-2-methanidylcyclohexan-1-amine;pentadecakis(yttrium)
CID 157584189
5-tert-butyl-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazole;3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methyl-5-propan-2-ylindazole;1,3-dimethyl-5-propan-2-ylpyrazolo[4,3-d]pyrimidine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)pyrazolo[4,3-d]pyrimidine;1-methyl-5-[(2S)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-(2-methyl-5-propan-2-yl-3-pyridinyl)pyrazolo[4,5-b]pyridine;2-propan-2-yl-5-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;6-(4-propan-2-ylpyrimidin-2-yl)quinolin-2-amine
CID 159439054
5-tert-butyl-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazole;3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methyl-5-propan-2-ylindazole;1,3-dimethyl-5-propan-2-ylpyrazolo[4,3-d]pyrimidine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)pyrazolo[4,3-d]pyrimidine;1-methyl-3-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazolo[4,3-b]pyridine;1-methyl-5-[(2S)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-(2-methyl-5-propan-2-yl-3-pyridinyl)pyrazolo[4,5-b]pyridine;1-methyl-5-propan-2-yl-3-pyridin-3-ylpyrazolo[4,3-b]pyridine;1-methyl-5-propan-2-yl-3-pyrimidin-5-ylindazole;2-propan-2-yl-5-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;6-(4-propan-2-ylpyrimidin-2-yl)quinolin-2-amine
CID 160060630
6-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;2-(2,2-dimethylpiperidin-4-yl)-6-(2-methylindazol-5-yl)-1,3-benzothiazole;N-methyl-6-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-amine
CID 161453498
3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methyl-5-propan-2-ylindazole;1,3-dimethyl-5-propan-2-ylpyrazolo[4,3-d]pyrimidine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)pyrazolo[4,3-d]pyrimidine;1-methyl-5-[(2S)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-(2-methyl-5-propan-2-yl-3-pyridinyl)pyrazolo[4,5-b]pyridine;1-methyl-5-propan-2-yl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazole;2-propan-2-yl-5-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;5-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;6-(4-propan-2-ylpyrimidin-2-yl)quinolin-2-amine
CID 161533387
N-benzylpropan-1-amine;2-butylguanidine;2-ethyl-1H-benzimidazole;2-ethylpiperidine;N-ethylpropan-1-amine;2-ethylsulfanyl-5-(trifluoromethyl)pyridine;N-ethyl-3-(trifluoromethyl)pyridin-2-amine;2-methanidylpyrazine;4-methanidylpyridazine;3-methanidylpyridine;4-methanidylpyridine;2-methanidyl-N,N,2-trimethylpropan-1-amine;N-propylnaphthalen-1-amine;N-(pyridazin-3-ylmethyl)propan-1-amine;N-(pyridin-3-ylmethyl)propan-1-amine;N-(pyrimidin-5-ylmethyl)propan-1-amine;trans-(1S,2S)-N-benzyl-2-methanidylcyclohexan-1-amine;heptadecakis(yttrium)
CID 161838802
N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-(4,4-dimethylpent-1-en-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 170362944
N-[1-[2-[5-[3-[3-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]piperidin-4-yl]propyl]-2-methylphenyl]-6-prop-1-en-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 170362967
N-[1-[2-[5-[3-[4-[(4R)-1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]prop-2-enyl]-3,3-difluoropiperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 170363086
N-[1-[2-[5-[4-[4-[1-[2-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 170363092
N-[1-[2-[5-[3-[4-[1-[3-[4-[2-(2,6-dimethylidenepiperidin-3-yl)-6-fluoro-1,3-dimethylideneisoindol-5-yl]piperazin-1-yl]but-3-en-2-yl]piperidin-4-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 170363128
N-[1-[2-[5-[3-[4-[4-[[4-[5-[1-[(2,6-dimethylidenepiperidin-3-yl)-methylamino]ethenyl]-4-ethenyl-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]butyl]-2-methylphenyl]-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
CID 170363174

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 177020779) is 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine is C=C1CCC(c2nn(C)c3c(N4CCN(C(C)CCC5CCCCC5)CC4)cccc23)C(=C)N1.C=Cc1nc(N2CCc3ccnc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(C)c1C(F)(F)F.
What is the InChIKey of 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is YAKQZSSKNXZNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5S.C29H43N5/c1-4-25-22(23-9-7-8-19(2)29(23)32(33,34)35)12-13-28(38-25)40-17-15-21-14-16-36-30(24(21)18-40)20(3)37-31-39-26-10-5-6-11-27(26)41-31;1-21-13-16-25(23(3)30-21)28-26-11-8-12-27(29(26)32(4)31-28)34-19-17-33(18-20-34)22(2)14-15-24-9-6-5-7-10-24/h4-14,16H,1,3,15,17-18H2,2H3,(H,37,39);8,11-12,22,24-25,30H,1,3,5-7,9-10,13-20H2,2,4H3.
What are the key properties of 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine?
7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 1031.35 g/mol, XLogP of 14.31, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyclohexylbutan-2-yl)piperazin-1-yl]-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole;N-[1-[7-[6-ethenyl-5-[3-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]-6,8-dihydro-5H-2,7-naphthyridin-1-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177020779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).