4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H32F3N7O2 — CID 168934444

IUPAC4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-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)CCCC/C=C/2
InChIInChI=1S/C32H32F3N7O2/c33-32(34,35)22-14-15-37-25(16-22)40-31(44)20-12-10-19(11-13-20)28-27-29-21(18-38-30(27)36)6-3-1-2-4-9-26(43)39-23-7-5-8-24(17-23)42(29)41-28/h3,6,10-16,18,23-24H,1-2,4-5,7-9,17H2,(H2,36,38)(H,39,43)(H,37,40,44)/b6-3+/t23-,24-/m1/s1
InChIKeyTZUISTNXJLIHPC-WZBMDJBFSA-N
MW603.65 g/mol
LogP6.53
Rot. Bonds3

About 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 168934444) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID168934444
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-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)CCCC/C=C/2
InChIInChI=1S/C32H32F3N7O2/c33-32(34,35)22-14-15-37-25(16-22)40-31(44)20-12-10-19(11-13-20)28-27-29-21(18-38-30(27)36)6-3-1-2-4-9-26(43)39-23-7-5-8-24(17-23)42(29)41-28/h3,6,10-16,18,23-24H,1-2,4-5,7-9,17H2,(H2,36,38)(H,39,43)(H,37,40,44)/b6-3+/t23-,24-/m1/s1
InChIKeyTZUISTNXJLIHPC-WZBMDJBFSA-N
XLogP6.53
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-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)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 168934444) is 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-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)CCCC/C=C/2.
What is the InChIKey of 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is TZUISTNXJLIHPC-WZBMDJBFSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c33-32(34,35)22-14-15-37-25(16-22)40-31(44)20-12-10-19(11-13-20)28-27-29-21(18-38-30(27)36)6-3-1-2-4-9-26(43)39-23-7-5-8-24(17-23)42(29)41-28/h3,6,10-16,18,23-24H,1-2,4-5,7-9,17H2,(H2,36,38)(H,39,43)(H,37,40,44)/b6-3+/t23-,24-/m1/s1.
What are the key properties of 4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(2R,6R,13E)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 603.65 g/mol, XLogP of 6.53, 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)-18-amino-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 168934444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).