4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H37F3N8O3 — CID 168935136

IUPAC4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(-c2nn3c4c(cnc(N)c24)/C=C/CCN[C@H](C)CC(=O)N[C@@H]2CCC[C@@H]3C2)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C34H37F3N8O3/c1-19-14-28(46)42-23-7-5-8-24(17-23)45-31-21(6-3-4-12-39-19)18-41-32(38)29(31)30(44-45)20-9-10-25(26(15-20)48-2)33(47)43-27-16-22(11-13-40-27)34(35,36)37/h3,6,9-11,13,15-16,18-19,23-24,39H,4-5,7-8,12,14,17H2,1-2H3,(H2,38,41)(H,42,46)(H,40,43,47)/b6-3+/t19-,23-,24-/m1/s1
InChIKeyQCQIUPAOVNJDQG-VKXCUSNASA-N
MW662.72 g/mol
LogP5.74
Rot. Bonds4

About 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168935136) has the molecular formula C34H37F3N8O3 and a molecular weight of 662.72 g/mol. Its IUPAC name is 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168935136
Molecular FormulaC34H37F3N8O3
Molecular Weight662.72 g/mol
Exact Mass662.29
IUPAC Name4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(-c2nn3c4c(cnc(N)c24)/C=C/CCN[C@H](C)CC(=O)N[C@@H]2CCC[C@@H]3C2)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C34H37F3N8O3/c1-19-14-28(46)42-23-7-5-8-24(17-23)45-31-21(6-3-4-12-39-19)18-41-32(38)29(31)30(44-45)20-9-10-25(26(15-20)48-2)33(47)43-27-16-22(11-13-40-27)34(35,36)37/h3,6,9-11,13,15-16,18-19,23-24,39H,4-5,7-8,12,14,17H2,1-2H3,(H2,38,41)(H,42,46)(H,40,43,47)/b6-3+/t19-,23-,24-/m1/s1
InChIKeyQCQIUPAOVNJDQG-VKXCUSNASA-N
XLogP5.74
TPSA149.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168935136) is 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(-c2nn3c4c(cnc(N)c24)/C=C/CCN[C@H](C)CC(=O)N[C@@H]2CCC[C@@H]3C2)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QCQIUPAOVNJDQG-VKXCUSNASA-N. The full InChI is InChI=1S/C34H37F3N8O3/c1-19-14-28(46)42-23-7-5-8-24(17-23)45-31-21(6-3-4-12-39-19)18-41-32(38)29(31)30(44-45)20-9-10-25(26(15-20)48-2)33(47)43-27-16-22(11-13-40-27)34(35,36)37/h3,6,9-11,13,15-16,18-19,23-24,39H,4-5,7-8,12,14,17H2,1-2H3,(H2,38,41)(H,42,46)(H,40,43,47)/b6-3+/t19-,23-,24-/m1/s1.
What are the key properties of 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 662.72 g/mol, XLogP of 5.74, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R,10R,14E)-19-amino-10-methyl-8-oxo-1,7,11,18,22-pentazatetracyclo[14.6.1.12,6.020,23]tetracosa-14,16,18,20(23),21-pentaen-21-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168935136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).