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

C33H37F3N8O2 — CID 168935158

IUPAC4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CCCCc2cnc(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/C33H37F3N8O2/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/h8-13,18-19,22,25H,2-7,14-17H2,1H3,(H2,37,40)(H,39,45)(H,38,41,46)/t22-,25-/m1/s1
InChIKeyYKUVWFOCWHAWGB-RCZVLFRGSA-N
MW634.71 g/mol
LogP5.46
Rot. Bonds3

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

4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168935158) has the molecular formula C33H37F3N8O2 and a molecular weight of 634.71 g/mol. Its IUPAC name is 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168935158
Molecular FormulaC33H37F3N8O2
Molecular Weight634.71 g/mol
Exact Mass634.30
IUPAC Name4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CCCCc2cnc(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/C33H37F3N8O2/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/h8-13,18-19,22,25H,2-7,14-17H2,1H3,(H2,37,40)(H,39,45)(H,38,41,46)/t22-,25-/m1/s1
InChIKeyYKUVWFOCWHAWGB-RCZVLFRGSA-N
XLogP5.46
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-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)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168935158) is 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CCCCc2cnc(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)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YKUVWFOCWHAWGB-RCZVLFRGSA-N. The full InChI is InChI=1S/C33H37F3N8O2/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/h8-13,18-19,22,25H,2-7,14-17H2,1H3,(H2,37,40)(H,39,45)(H,38,41,46)/t22-,25-/m1/s1.
What are the key properties of 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 634.71 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-19-amino-11-methyl-7-oxo-1,8,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168935158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).