4-[(2R,6R,14E)-19-amino-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

C32H33F3N8O2 — CID 168934373

IUPAC4-[(2R,6R,14E)-19-amino-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
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCNCC/C=C/2
InChIInChI=1S/C32H33F3N8O2/c33-32(34,35)22-11-15-38-25(16-22)41-31(45)20-9-7-19(8-10-20)28-27-29-21(18-39-30(27)36)4-1-2-13-37-14-12-26(44)40-23-5-3-6-24(17-23)43(29)42-28/h1,4,7-11,15-16,18,23-24,37H,2-3,5-6,12-14,17H2,(H2,36,39)(H,40,44)(H,38,41,45)/b4-1+/t23-,24-/m1/s1
InChIKeyQGBGBDUGCOQXPA-CVXRLVPJSA-N
MW618.66 g/mol
LogP5.34
Rot. Bonds3

About 4-[(2R,6R,14E)-19-amino-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,14E)-19-amino-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 168934373) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 4-[(2R,6R,14E)-19-amino-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,14E)-19-amino-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 CID168934373
Molecular FormulaC32H33F3N8O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC Name4-[(2R,6R,14E)-19-amino-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
SMILESNc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCNCC/C=C/2
InChIInChI=1S/C32H33F3N8O2/c33-32(34,35)22-11-15-38-25(16-22)41-31(45)20-9-7-19(8-10-20)28-27-29-21(18-39-30(27)36)4-1-2-13-37-14-12-26(44)40-23-5-3-6-24(17-23)43(29)42-28/h1,4,7-11,15-16,18,23-24,37H,2-3,5-6,12-14,17H2,(H2,36,39)(H,40,44)(H,38,41,45)/b4-1+/t23-,24-/m1/s1
InChIKeyQGBGBDUGCOQXPA-CVXRLVPJSA-N
XLogP5.34
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,6R,14E)-19-amino-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,14E)-19-amino-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,14E)-19-amino-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 168934373) is 4-[(2R,6R,14E)-19-amino-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,14E)-19-amino-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,14E)-19-amino-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 Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCNCC/C=C/2.
What is the InChIKey of 4-[(2R,6R,14E)-19-amino-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 QGBGBDUGCOQXPA-CVXRLVPJSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c33-32(34,35)22-11-15-38-25(16-22)41-31(45)20-9-7-19(8-10-20)28-27-29-21(18-39-30(27)36)4-1-2-13-37-14-12-26(44)40-23-5-3-6-24(17-23)43(29)42-28/h1,4,7-11,15-16,18,23-24,37H,2-3,5-6,12-14,17H2,(H2,36,39)(H,40,44)(H,38,41,45)/b4-1+/t23-,24-/m1/s1.
What are the key properties of 4-[(2R,6R,14E)-19-amino-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,14E)-19-amino-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 618.66 g/mol, XLogP of 5.34, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R,14E)-19-amino-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 168934373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).