[(2S)-2-methyl-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

C26H29F3N6O — CID 166476218

IUPAC[(2S)-2-methyl-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
SMILESCC(C)c1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)[C@@H]2C)C3
InChIInChI=1S/C26H29F3N6O/c1-13(2)22-32-33-24-31-21(30-15(4)16-6-5-7-18(8-16)26(27,28)29)19-11-34(12-20(19)35(22)24)23(36)25-9-17(10-25)14(25)3/h5-8,13-15,17H,9-12H2,1-4H3,(H,30,31,33)/t14-,15+,17?,25?/m0/s1
InChIKeySNOIOHLARBCXPO-URVQXNFWSA-N
MW498.55 g/mol
LogP5.33
Rot. Bonds5

About [(2S)-2-methyl-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

[(2S)-2-methyl-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 166476218) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is [(2S)-2-methyl-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 Name[(2S)-2-methyl-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 CID166476218
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name[(2S)-2-methyl-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
SMILESCC(C)c1nnc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)[C@@H]2C)C3
InChIInChI=1S/C26H29F3N6O/c1-13(2)22-32-33-24-31-21(30-15(4)16-6-5-7-18(8-16)26(27,28)29)19-11-34(12-20(19)35(22)24)23(36)25-9-17(10-25)14(25)3/h5-8,13-15,17H,9-12H2,1-4H3,(H,30,31,33)/t14-,15+,17?,25?/m0/s1
InChIKeySNOIOHLARBCXPO-URVQXNFWSA-N
XLogP5.33
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-methyl-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 [(2S)-2-methyl-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 [(2S)-2-methyl-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 166476218) is [(2S)-2-methyl-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 [(2S)-2-methyl-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 [(2S)-2-methyl-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)[C@@H]2C)C3.
What is the InChIKey of [(2S)-2-methyl-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 SNOIOHLARBCXPO-URVQXNFWSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-13(2)22-32-33-24-31-21(30-15(4)16-6-5-7-18(8-16)26(27,28)29)19-11-34(12-20(19)35(22)24)23(36)25-9-17(10-25)14(25)3/h5-8,13-15,17H,9-12H2,1-4H3,(H,30,31,33)/t14-,15+,17?,25?/m0/s1.
What are the key properties of [(2S)-2-methyl-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?
[(2S)-2-methyl-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 498.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-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 166476218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).