19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C29H26F3N7O — CID 46836853

IUPAC19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)Cn1c2ccc(Nc3nccc(C(F)(F)F)n3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C29H26F3N7O/c1-14(2)12-39-21-7-4-15(35-28-33-9-8-22(36-28)29(30,31)32)10-17(21)24-18-11-34-27(40)25(18)23-16(26(24)39)5-6-20-19(23)13-38(3)37-20/h4,7-10,13-14H,5-6,11-12H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyMHDAGXYQIWJNMU-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.75
Rot. Bonds4

About 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46836853) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46836853
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)Cn1c2ccc(Nc3nccc(C(F)(F)F)n3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C29H26F3N7O/c1-14(2)12-39-21-7-4-15(35-28-33-9-8-22(36-28)29(30,31)32)10-17(21)24-18-11-34-27(40)25(18)23-16(26(24)39)5-6-20-19(23)13-38(3)37-20/h4,7-10,13-14H,5-6,11-12H2,1-3H3,(H,34,40)(H,33,35,36)
InChIKeyMHDAGXYQIWJNMU-UHFFFAOYSA-N
XLogP5.75
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46836853) is 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CC(C)Cn1c2ccc(Nc3nccc(C(F)(F)F)n3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is MHDAGXYQIWJNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-14(2)12-39-21-7-4-15(35-28-33-9-8-22(36-28)29(30,31)32)10-17(21)24-18-11-34-27(40)25(18)23-16(26(24)39)5-6-20-19(23)13-38(3)37-20/h4,7-10,13-14H,5-6,11-12H2,1-3H3,(H,34,40)(H,33,35,36).
What are the key properties of 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 545.57 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-(2-methylpropyl)-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46836853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).