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

C24H25F3N6O — CID 166476238

IUPAC1-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
SMILESCc1c([C@@H](C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CC(C2)C4)C3)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O/c1-12-16(5-4-6-18(12)24(25,26)27)13(2)28-20-17-10-32(21(34)23-7-15(8-23)9-23)11-19(17)33-14(3)30-31-22(33)29-20/h4-6,13,15H,7-11H2,1-3H3,(H,28,29,31)/t13-,15?,23?/m1/s1
InChIKeyPUVWZCVLHDDXFD-IZCNLJRESA-N
MW470.50 g/mol
LogP4.58
Rot. Bonds4

About 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

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 (PubChem CID 166476238) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID166476238
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name1-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
SMILESCc1c([C@@H](C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CC(C2)C4)C3)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O/c1-12-16(5-4-6-18(12)24(25,26)27)13(2)28-20-17-10-32(21(34)23-7-15(8-23)9-23)11-19(17)33-14(3)30-31-22(33)29-20/h4-6,13,15H,7-11H2,1-3H3,(H,28,29,31)/t13-,15?,23?/m1/s1
InChIKeyPUVWZCVLHDDXFD-IZCNLJRESA-N
XLogP4.58
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@@H](C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CC(C2)C4)C3)cccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PUVWZCVLHDDXFD-IZCNLJRESA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-12-16(5-4-6-18(12)24(25,26)27)13(2)28-20-17-10-32(21(34)23-7-15(8-23)9-23)11-19(17)33-14(3)30-31-22(33)29-20/h4-6,13,15H,7-11H2,1-3H3,(H,28,29,31)/t13-,15?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.50 g/mol, XLogP of 4.58, 4 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-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 is sourced from PubChem (CID 166476238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).