(1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

C25H29F3N6O — CID 166476195

IUPAC(1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1c(C(C)Nc2nc3nnc(C(C)C)n3c3c2CN(C(=O)C2(C)CC2)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O/c1-13(2)21-31-32-23-30-20(29-15(4)16-7-6-8-18(14(16)3)25(26,27)28)17-11-33(12-19(17)34(21)23)22(35)24(5)9-10-24/h6-8,13,15H,9-12H2,1-5H3,(H,29,30,32)
InChIKeyDEBOVBSYQIMALW-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.39
Rot. Bonds5

About (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

(1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (PubChem CID 166476195) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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(1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
PubChem CID166476195
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name(1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1c(C(C)Nc2nc3nnc(C(C)C)n3c3c2CN(C(=O)C2(C)CC2)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O/c1-13(2)21-31-32-23-30-20(29-15(4)16-7-6-8-18(14(16)3)25(26,27)28)17-11-33(12-19(17)34(21)23)22(35)24(5)9-10-24/h6-8,13,15H,9-12H2,1-5H3,(H,29,30,32)
InChIKeyDEBOVBSYQIMALW-UHFFFAOYSA-N
XLogP5.39
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (CID 166476195) is (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is Cc1c(C(C)Nc2nc3nnc(C(C)C)n3c3c2CN(C(=O)C2(C)CC2)C3)cccc1C(F)(F)F.
What is the InChIKey of (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The InChIKey is DEBOVBSYQIMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-13(2)21-31-32-23-30-20(29-15(4)16-7-6-8-18(14(16)3)25(26,27)28)17-11-33(12-19(17)34(21)23)22(35)24(5)9-10-24/h6-8,13,15H,9-12H2,1-5H3,(H,29,30,32).
What are the key properties of (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
(1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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 486.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)-[7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-12-propan-2-yl-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 166476195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).