4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H37F3N8O2 — CID 168934351

IUPAC4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-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/CCN1C
InChIInChI=1S/C34H37F3N8O2/c1-20-16-28(46)41-25-7-5-8-26(18-25)45-31-23(6-3-4-15-44(20)2)19-40-32(38)29(31)30(43-45)21-9-11-22(12-10-21)33(47)42-27-17-24(13-14-39-27)34(35,36)37/h3,6,9-14,17,19-20,25-26H,4-5,7-8,15-16,18H2,1-2H3,(H2,38,40)(H,41,46)(H,39,42,47)/b6-3+/t20-,25-,26-/m1/s1
InChIKeyFEYRFSPEGOIVNT-BFKLGMSFSA-N
MW646.72 g/mol
LogP6.07
Rot. Bonds3

About 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934351) has the molecular formula C34H37F3N8O2 and a molecular weight of 646.72 g/mol. Its IUPAC name is 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934351
Molecular FormulaC34H37F3N8O2
Molecular Weight646.72 g/mol
Exact Mass646.30
IUPAC Name4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-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/CCN1C
InChIInChI=1S/C34H37F3N8O2/c1-20-16-28(46)41-25-7-5-8-26(18-25)45-31-23(6-3-4-15-44(20)2)19-40-32(38)29(31)30(43-45)21-9-11-22(12-10-21)33(47)42-27-17-24(13-14-39-27)34(35,36)37/h3,6,9-14,17,19-20,25-26H,4-5,7-8,15-16,18H2,1-2H3,(H2,38,40)(H,41,46)(H,39,42,47)/b6-3+/t20-,25-,26-/m1/s1
InChIKeyFEYRFSPEGOIVNT-BFKLGMSFSA-N
XLogP6.07
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-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-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934351) is 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-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/CCN1C.
What is the InChIKey of 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FEYRFSPEGOIVNT-BFKLGMSFSA-N. The full InChI is InChI=1S/C34H37F3N8O2/c1-20-16-28(46)41-25-7-5-8-26(18-25)45-31-23(6-3-4-15-44(20)2)19-40-32(38)29(31)30(43-45)21-9-11-22(12-10-21)33(47)42-27-17-24(13-14-39-27)34(35,36)37/h3,6,9-14,17,19-20,25-26H,4-5,7-8,15-16,18H2,1-2H3,(H2,38,40)(H,41,46)(H,39,42,47)/b6-3+/t20-,25-,26-/m1/s1.
What are the key properties of 4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,10R,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 646.72 g/mol, XLogP of 6.07, 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,14E)-19-amino-10,11-dimethyl-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]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).