4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H33F3N8O3 — CID 168935271

IUPAC4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N1C[C@@H]2C[C@@H]1C(=O)NCCCCC/C=C/c1cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn2c13
InChIInChI=1S/C33H33F3N8O3/c1-19(45)43-18-24-16-25(43)32(47)39-13-6-4-2-3-5-7-22-17-40-30(37)27-28(42-44(24)29(22)27)20-8-10-21(11-9-20)31(46)41-26-15-23(12-14-38-26)33(34,35)36/h5,7-12,14-15,17,24-25H,2-4,6,13,16,18H2,1H3,(H2,37,40)(H,39,47)(H,38,41,46)/b7-5+/t24-,25+/m0/s1
InChIKeyOOQYYQWDGFHZDY-FNDGGXPKSA-N
MW646.67 g/mol
LogP5.21
Rot. Bonds3

About 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168935271) has the molecular formula C33H33F3N8O3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168935271
Molecular FormulaC33H33F3N8O3
Molecular Weight646.67 g/mol
Exact Mass646.26
IUPAC Name4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N1C[C@@H]2C[C@@H]1C(=O)NCCCCC/C=C/c1cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn2c13
InChIInChI=1S/C33H33F3N8O3/c1-19(45)43-18-24-16-25(43)32(47)39-13-6-4-2-3-5-7-22-17-40-30(37)27-28(42-44(24)29(22)27)20-8-10-21(11-9-20)31(46)41-26-15-23(12-14-38-26)33(34,35)36/h5,7-12,14-15,17,24-25H,2-4,6,13,16,18H2,1H3,(H2,37,40)(H,39,47)(H,38,41,46)/b7-5+/t24-,25+/m0/s1
InChIKeyOOQYYQWDGFHZDY-FNDGGXPKSA-N
XLogP5.21
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168935271) is 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)N1C[C@@H]2C[C@@H]1C(=O)NCCCCC/C=C/c1cnc(N)c3c(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)nn2c13.
What is the InChIKey of 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OOQYYQWDGFHZDY-FNDGGXPKSA-N. The full InChI is InChI=1S/C33H33F3N8O3/c1-19(45)43-18-24-16-25(43)32(47)39-13-6-4-2-3-5-7-22-17-40-30(37)27-28(42-44(24)29(22)27)20-8-10-21(11-9-20)31(46)41-26-15-23(12-14-38-26)33(34,35)36/h5,7-12,14-15,17,24-25H,2-4,6,13,16,18H2,1H3,(H2,37,40)(H,39,47)(H,38,41,46)/b7-5+/t24-,25+/m0/s1.
What are the key properties of 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 646.67 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R,13E)-4-acetyl-18-amino-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168935271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).