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

C25H27F3N6O — CID 166594763

IUPAC1-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
SMILESCC(C)c1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3
InChIInChI=1S/C25H27F3N6O/c1-13(2)21-31-32-23-30-20(29-14(3)16-5-4-6-17(7-16)25(26,27)28)18-11-33(12-19(18)34(21)23)22(35)24-8-15(9-24)10-24/h4-7,13-15H,8-12H2,1-3H3,(H,29,30,32)/t14-,15?,24?/m1/s1
InChIKeyUUBFAXDGJXYDHW-CPLRLIKUSA-N
MW484.53 g/mol
LogP5.08
Rot. Bonds5

About 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

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 (PubChem CID 166594763) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID166594763
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name1-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
SMILESCC(C)c1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3
InChIInChI=1S/C25H27F3N6O/c1-13(2)21-31-32-23-30-20(29-14(3)16-5-4-6-17(7-16)25(26,27)28)18-11-33(12-19(18)34(21)23)22(35)24-8-15(9-24)10-24/h4-7,13-15H,8-12H2,1-3H3,(H,29,30,32)/t14-,15?,24?/m1/s1
InChIKeyUUBFAXDGJXYDHW-CPLRLIKUSA-N
XLogP5.08
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C2)C3.
What is the InChIKey of 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?
The InChIKey is UUBFAXDGJXYDHW-CPLRLIKUSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-13(2)21-31-32-23-30-20(29-14(3)16-5-4-6-17(7-16)25(26,27)28)18-11-33(12-19(18)34(21)23)22(35)24-8-15(9-24)10-24/h4-7,13-15H,8-12H2,1-3H3,(H,29,30,32)/t14-,15?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166594763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).