4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H34F3N7O2 — CID 168934477

IUPAC4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(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)C(=O)NCCCC/C=C\C2
InChIInChI=1S/C33H34F3N7O2/c34-33(35,36)24-14-16-38-26(18-24)41-32(45)21-12-10-20(11-13-21)28-27-29-23(19-40-30(27)37)7-4-2-1-3-5-15-39-31(44)22-8-6-9-25(17-22)43(29)42-28/h2,4,10-14,16,18-19,22,25H,1,3,5-9,15,17H2,(H2,37,40)(H,39,44)(H,38,41,45)/b4-2-/t22-,25-/m1/s1
InChIKeyHSZFKQQEXIWGSV-CJDZUCOESA-N
MW617.68 g/mol
LogP6.48
Rot. Bonds3

About 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934477) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934477
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC Name4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(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)C(=O)NCCCC/C=C\C2
InChIInChI=1S/C33H34F3N7O2/c34-33(35,36)24-14-16-38-26(18-24)41-32(45)21-12-10-20(11-13-21)28-27-29-23(19-40-30(27)37)7-4-2-1-3-5-15-39-31(44)22-8-6-9-25(17-22)43(29)42-28/h2,4,10-14,16,18-19,22,25H,1,3,5-9,15,17H2,(H2,37,40)(H,39,44)(H,38,41,45)/b4-2-/t22-,25-/m1/s1
InChIKeyHSZFKQQEXIWGSV-CJDZUCOESA-N
XLogP6.48
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(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,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934477) is 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(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)C(=O)NCCCC/C=C\C2.
What is the InChIKey of 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HSZFKQQEXIWGSV-CJDZUCOESA-N. The full InChI is InChI=1S/C33H34F3N7O2/c34-33(35,36)24-14-16-38-26(18-24)41-32(45)21-12-10-20(11-13-21)28-27-29-23(19-40-30(27)37)7-4-2-1-3-5-15-39-31(44)22-8-6-9-25(17-22)43(29)42-28/h2,4,10-14,16,18-19,22,25H,1,3,5-9,15,17H2,(H2,37,40)(H,39,44)(H,38,41,45)/b4-2-/t22-,25-/m1/s1.
What are the key properties of 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 617.68 g/mol, XLogP of 6.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R,13E)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-13,16,18,20(23),21-pentaen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).