[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone

C25H28F3N7O — CID 166594758

IUPAC[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
SMILESCC(C)c1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3
InChIInChI=1S/C25H28F3N7O/c1-12(2)21-32-33-23-31-20(30-13(3)15-4-16(25(26,27)28)6-17(29)5-15)18-10-34(11-19(18)35(21)23)22(36)24-7-14(8-24)9-24/h4-6,12-14H,7-11,29H2,1-3H3,(H,30,31,33)/t13-,14?,24?/m1/s1
InChIKeyMOQXRWMVXCOACZ-IJNCDGCFSA-N
MW499.54 g/mol
LogP4.66
Rot. Bonds5

About [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone

[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone (PubChem CID 166594758) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone.

Molecular Properties

Compound Name[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
PubChem CID166594758
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
SMILESCC(C)c1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3
InChIInChI=1S/C25H28F3N7O/c1-12(2)21-32-33-23-31-20(30-13(3)15-4-16(25(26,27)28)6-17(29)5-15)18-10-34(11-19(18)35(21)23)22(36)24-7-14(8-24)9-24/h4-6,12-14H,7-11,29H2,1-3H3,(H,30,31,33)/t13-,14?,24?/m1/s1
InChIKeyMOQXRWMVXCOACZ-IJNCDGCFSA-N
XLogP4.66
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 156011581
1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
CID 166476238
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-methyloxetan-3-yl)methanone
CID 166476385
1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
CID 166594759
methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 166594757
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone
CID 166594761
1-bicyclo[1.1.1]pentanyl-[12-propan-2-yl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
CID 166594763
N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 122620052
N-[(3R)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 122620080
US11427590, Entry 5
CID 135217194
1-[7-(Difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-A]pyrimidine-2-carbonyl]-2-(3-methylphenyl)pyrrolidine
CID 50747275
N-[1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinyl]acetamide
CID 70787353

Frequently Asked Questions

What is the IUPAC name of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
The IUPAC name of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone (CID 166594758) is [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone.
What is the SMILES notation for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
The canonical SMILES for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone is CC(C)c1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3.
What is the InChIKey of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
The InChIKey is MOQXRWMVXCOACZ-IJNCDGCFSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-12(2)21-32-33-23-31-20(30-13(3)15-4-16(25(26,27)28)6-17(29)5-15)18-10-34(11-19(18)35(21)23)22(36)24-7-14(8-24)9-24/h4-6,12-14H,7-11,29H2,1-3H3,(H,30,31,33)/t13-,14?,24?/m1/s1.
What are the key properties of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone has a molecular weight of 499.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone is sourced from PubChem (CID 166594758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).