4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H35F3N8O2 — CID 168934392

IUPAC4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@H]1CC(=O)N[C@@H]2CCC[C@H](C2)n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/CN1C
InChIInChI=1S/C33H35F3N8O2/c1-19-15-27(45)40-24-6-3-7-25(17-24)44-30-22(5-4-14-43(19)2)18-39-31(37)28(30)29(42-44)20-8-10-21(11-9-20)32(46)41-26-16-23(12-13-38-26)33(34,35)36/h4-5,8-13,16,18-19,24-25H,3,6-7,14-15,17H2,1-2H3,(H2,37,39)(H,40,45)(H,38,41,46)/b5-4+/t19-,24-,25-/m1/s1
InChIKeyNRGPFYABMUZIAF-MVXZTDPHSA-N
MW632.69 g/mol
LogP5.68
Rot. Bonds3

About 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934392) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934392
Molecular FormulaC33H35F3N8O2
Molecular Weight632.69 g/mol
Exact Mass632.28
IUPAC Name4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@@H]1CC(=O)N[C@@H]2CCC[C@H](C2)n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/CN1C
InChIInChI=1S/C33H35F3N8O2/c1-19-15-27(45)40-24-6-3-7-25(17-24)44-30-22(5-4-14-43(19)2)18-39-31(37)28(30)29(42-44)20-8-10-21(11-9-20)32(46)41-26-16-23(12-13-38-26)33(34,35)36/h4-5,8-13,16,18-19,24-25H,3,6-7,14-15,17H2,1-2H3,(H2,37,39)(H,40,45)(H,38,41,46)/b5-4+/t19-,24-,25-/m1/s1
InChIKeyNRGPFYABMUZIAF-MVXZTDPHSA-N
XLogP5.68
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934392) is 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@@H]1CC(=O)N[C@@H]2CCC[C@H](C2)n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(c32)/C=C/CN1C.
What is the InChIKey of 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NRGPFYABMUZIAF-MVXZTDPHSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-19-15-27(45)40-24-6-3-7-25(17-24)44-30-22(5-4-14-43(19)2)18-39-31(37)28(30)29(42-44)20-8-10-21(11-9-20)32(46)41-26-16-23(12-13-38-26)33(34,35)36/h4-5,8-13,16,18-19,24-25H,3,6-7,14-15,17H2,1-2H3,(H2,37,39)(H,40,45)(H,38,41,46)/b5-4+/t19-,24-,25-/m1/s1.
What are the key properties of 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 632.69 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R,10R,13E)-18-amino-10,11-dimethyl-8-oxo-1,7,11,17,21-pentazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).