4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H35F3N8O2 — CID 168935151

IUPAC4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CC/C=C/c2cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn(c23)[C@@H]2CCC[C@H](C2)C(=O)NCC1
InChIInChI=1S/C33H35F3N8O2/c1-43-15-3-2-5-23-19-40-30(37)27-28(42-44(29(23)27)25-7-4-6-22(17-25)31(45)39-14-16-43)20-8-10-21(11-9-20)32(46)41-26-18-24(12-13-38-26)33(34,35)36/h2,5,8-13,18-19,22,25H,3-4,6-7,14-17H2,1H3,(H2,37,40)(H,39,45)(H,38,41,46)/b5-2+/t22-,25-/m1/s1
InChIKeyYUSUYSXFIBRWTH-WRAIXXHHSA-N
MW632.69 g/mol
LogP5.54
Rot. Bonds3

About 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168935151) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168935151
Molecular FormulaC33H35F3N8O2
Molecular Weight632.69 g/mol
Exact Mass632.28
IUPAC Name4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CC/C=C/c2cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn(c23)[C@@H]2CCC[C@H](C2)C(=O)NCC1
InChIInChI=1S/C33H35F3N8O2/c1-43-15-3-2-5-23-19-40-30(37)27-28(42-44(29(23)27)25-7-4-6-22(17-25)31(45)39-14-16-43)20-8-10-21(11-9-20)32(46)41-26-18-24(12-13-38-26)33(34,35)36/h2,5,8-13,18-19,22,25H,3-4,6-7,14-17H2,1H3,(H2,37,40)(H,39,45)(H,38,41,46)/b5-2+/t22-,25-/m1/s1
InChIKeyYUSUYSXFIBRWTH-WRAIXXHHSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168935151) is 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CC/C=C/c2cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn(c23)[C@@H]2CCC[C@H](C2)C(=O)NCC1.
What is the InChIKey of 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YUSUYSXFIBRWTH-WRAIXXHHSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-43-15-3-2-5-23-19-40-30(37)27-28(42-44(29(23)27)25-7-4-6-22(17-25)31(45)39-14-16-43)20-8-10-21(11-9-20)32(46)41-26-18-24(12-13-38-26)33(34,35)36/h2,5,8-13,18-19,22,25H,3-4,6-7,14-17H2,1H3,(H2,37,40)(H,39,45)(H,38,41,46)/b5-2+/t22-,25-/m1/s1.
What are the key properties of 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 632.69 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R,14E)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168935151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).