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

C23H26F3N7O — CID 166476206

IUPAC[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone
SMILESCCc1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1(C)CC1)C3
InChIInChI=1S/C23H26F3N7O/c1-4-18-30-31-21-29-19(28-12(2)13-7-14(23(24,25)26)9-15(27)8-13)16-10-32(11-17(16)33(18)21)20(34)22(3)5-6-22/h7-9,12H,4-6,10-11,27H2,1-3H3,(H,28,29,31)/t12-/m1/s1
InChIKeyZZRAXRVJZHWUBD-GFCCVEGCSA-N
MW473.50 g/mol
LogP4.10
Rot. Bonds5

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

[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone (PubChem CID 166476206) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone
PubChem CID166476206
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone
SMILESCCc1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1(C)CC1)C3
InChIInChI=1S/C23H26F3N7O/c1-4-18-30-31-21-29-19(28-12(2)13-7-14(23(24,25)26)9-15(27)8-13)16-10-32(11-17(16)33(18)21)20(34)22(3)5-6-22/h7-9,12H,4-6,10-11,27H2,1-3H3,(H,28,29,31)/t12-/m1/s1
InChIKeyZZRAXRVJZHWUBD-GFCCVEGCSA-N
XLogP4.10
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.10
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-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone (CID 166476206) is [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone is CCc1nnc2nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1(C)CC1)C3.
What is the InChIKey of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is ZZRAXRVJZHWUBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-4-18-30-31-21-29-19(28-12(2)13-7-14(23(24,25)26)9-15(27)8-13)16-10-32(11-17(16)33(18)21)20(34)22(3)5-6-22/h7-9,12H,4-6,10-11,27H2,1-3H3,(H,28,29,31)/t12-/m1/s1.
What are the key properties of [7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone?
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 473.50 g/mol, XLogP of 4.10, 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-ethyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 166476206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).