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

C22H23F3N6O — CID 166476189

IUPAC(1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1nnc2nc(NC(C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1(C)CC1)C3
InChIInChI=1S/C22H23F3N6O/c1-12(14-5-4-6-15(9-14)22(23,24)25)26-18-16-10-30(19(32)21(3)7-8-21)11-17(16)31-13(2)28-29-20(31)27-18/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,26,27,29)
InChIKeyMQTHAANZTLDIBA-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.27
Rot. Bonds4

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

(1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (PubChem CID 166476189) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is (1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
PubChem CID166476189
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name(1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1nnc2nc(NC(C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1(C)CC1)C3
InChIInChI=1S/C22H23F3N6O/c1-12(14-5-4-6-15(9-14)22(23,24)25)26-18-16-10-30(19(32)21(3)7-8-21)11-17(16)31-13(2)28-29-20(31)27-18/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,26,27,29)
InChIKeyMQTHAANZTLDIBA-UHFFFAOYSA-N
XLogP4.27
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (CID 166476189) is (1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is Cc1nnc2nc(NC(C)c3cccc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1(C)CC1)C3.
What is the InChIKey of (1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The InChIKey is MQTHAANZTLDIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-12(14-5-4-6-15(9-14)22(23,24)25)26-18-16-10-30(19(32)21(3)7-8-21)11-17(16)31-13(2)28-29-20(31)27-18/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,26,27,29).
What are the key properties of (1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
(1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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 444.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)-[12-methyl-7-[1-[3-(trifluoromethyl)phenyl]ethylamino]-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 166476189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).