[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

C25H28F3N7O2 — CID 166594761

IUPAC[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
SMILESCOCC12CC(C(=O)N3Cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc5nnc(C)n5c4C3)(C1)C2
InChIInChI=1S/C25H28F3N7O2/c1-13(15-4-16(25(26,27)28)6-17(29)5-15)30-20-18-7-34(8-19(18)35-14(2)32-33-22(35)31-20)21(36)24-9-23(10-24,11-24)12-37-3/h4-6,13H,7-12,29H2,1-3H3,(H,30,31,33)/t13-,23?,24?/m1/s1
InChIKeyGHNNWALBGVHKLM-WGVBPGGZSA-N
MW515.54 g/mol
LogP3.87
Rot. Bonds6

About [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

[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 (PubChem CID 166594761) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166594761
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name[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
SMILESCOCC12CC(C(=O)N3Cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc5nnc(C)n5c4C3)(C1)C2
InChIInChI=1S/C25H28F3N7O2/c1-13(15-4-16(25(26,27)28)6-17(29)5-15)30-20-18-7-34(8-19(18)35-14(2)32-33-22(35)31-20)21(36)24-9-23(10-24,11-24)12-37-3/h4-6,13H,7-12,29H2,1-3H3,(H,30,31,33)/t13-,23?,24?/m1/s1
InChIKeyGHNNWALBGVHKLM-WGVBPGGZSA-N
XLogP3.87
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 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-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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCC12CC(C(=O)N3Cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc5nnc(C)n5c4C3)(C1)C2.
What is the InChIKey of [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?
The InChIKey is GHNNWALBGVHKLM-WGVBPGGZSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-13(15-4-16(25(26,27)28)6-17(29)5-15)30-20-18-7-34(8-19(18)35-14(2)32-33-22(35)31-20)21(36)24-9-23(10-24,11-24)12-37-3/h4-6,13H,7-12,29H2,1-3H3,(H,30,31,33)/t13-,23?,24?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 515.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166594761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).