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

C33H36F3N7O2 — CID 168934480

IUPAC4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-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)NCCCCCCC2
InChIInChI=1S/C33H36F3N7O2/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/h10-14,16,18-19,22,25H,1-9,15,17H2,(H2,37,40)(H,39,44)(H,38,41,45)/t22-,25-/m1/s1
InChIKeyOEZJFIXYGSQDHU-RCZVLFRGSA-N
MW619.69 g/mol
LogP6.70
Rot. Bonds3

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

4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934480) has the molecular formula C33H36F3N7O2 and a molecular weight of 619.69 g/mol. Its IUPAC name is 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934480
Molecular FormulaC33H36F3N7O2
Molecular Weight619.69 g/mol
Exact Mass619.29
IUPAC Name4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-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)NCCCCCCC2
InChIInChI=1S/C33H36F3N7O2/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/h10-14,16,18-19,22,25H,1-9,15,17H2,(H2,37,40)(H,39,44)(H,38,41,45)/t22-,25-/m1/s1
InChIKeyOEZJFIXYGSQDHU-RCZVLFRGSA-N
XLogP6.70
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-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)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934480) is 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-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)NCCCCCCC2.
What is the InChIKey of 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OEZJFIXYGSQDHU-RCZVLFRGSA-N. The full InChI is InChI=1S/C33H36F3N7O2/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/h10-14,16,18-19,22,25H,1-9,15,17H2,(H2,37,40)(H,39,44)(H,38,41,45)/t22-,25-/m1/s1.
What are the key properties of 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 619.69 g/mol, XLogP of 6.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-19-amino-7-oxo-1,8,18,22-tetrazatetracyclo[14.6.1.12,6.020,23]tetracosa-16,18,20(23),21-tetraen-21-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).