acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C33H33F3N12O2 — CID 158076866

IUPACacetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC(=O)O.FC(F)(F)c1ccc(-c2nc3c(ccn3N3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)c3c(C4CCNCC4)nnn23)cc1
InChIInChI=1S/C31H29F3N12.C2H4O2/c32-31(33,34)21-3-1-20(2-4-21)29-38-30-23(27-25(40-42-46(27)29)18-5-11-35-12-6-18)10-16-45(30)43-14-8-19(9-15-43)24-26-22-7-13-36-28(22)37-17-44(26)41-39-24;1-2(3)4/h1-4,7,10,13,16-19,35-36H,5-6,8-9,11-12,14-15H2;1H3,(H,3,4)
InChIKeyIXBNMYLFZXNACQ-UHFFFAOYSA-N
MW686.70 g/mol
LogP4.76
Rot. Bonds4

About acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 158076866) has the molecular formula C33H33F3N12O2 and a molecular weight of 686.70 g/mol. Its IUPAC name is acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Nameacetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID158076866
Molecular FormulaC33H33F3N12O2
Molecular Weight686.70 g/mol
Exact Mass686.28
IUPAC Nameacetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC(=O)O.FC(F)(F)c1ccc(-c2nc3c(ccn3N3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)c3c(C4CCNCC4)nnn23)cc1
InChIInChI=1S/C31H29F3N12.C2H4O2/c32-31(33,34)21-3-1-20(2-4-21)29-38-30-23(27-25(40-42-46(27)29)18-5-11-35-12-6-18)10-16-45(30)43-14-8-19(9-15-43)24-26-22-7-13-36-28(22)37-17-44(26)41-39-24;1-2(3)4/h1-4,7,10,13,16-19,35-36H,5-6,8-9,11-12,14-15H2;1H3,(H,3,4)
InChIKeyIXBNMYLFZXNACQ-UHFFFAOYSA-N
XLogP4.76
TPSA159.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.70
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11296432
US10544143, Example 919
CID 138686379
US10544143, Example 909
CID 138687056
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[2-(1H-imidazol-5-yl)ethylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536418
3-[[1-Methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid
CID 137662081
5-[4-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methyl]phenyl]-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68758163
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413836
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413864
4-[4-[5-[4-(difluoromethyl)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413889
3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 136213593
3-[1-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136227335
N-[(5-methylpyrazin-2-yl)methyl]-1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanamine
CID 136491484

Frequently Asked Questions

What is the IUPAC name of acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 158076866) is acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CC(=O)O.FC(F)(F)c1ccc(-c2nc3c(ccn3N3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)c3c(C4CCNCC4)nnn23)cc1.
What is the InChIKey of acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IXBNMYLFZXNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N12.C2H4O2/c32-31(33,34)21-3-1-20(2-4-21)29-38-30-23(27-25(40-42-46(27)29)18-5-11-35-12-6-18)10-16-45(30)43-14-8-19(9-15-43)24-26-22-7-13-36-28(22)37-17-44(26)41-39-24;1-2(3)4/h1-4,7,10,13,16-19,35-36H,5-6,8-9,11-12,14-15H2;1H3,(H,3,4).
What are the key properties of acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 686.70 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;10-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-3-piperidin-4-yl-7-[4-(trifluoromethyl)phenyl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 158076866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).