4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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 168934498

IUPAC4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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)C(=O)NCCCC/C=C/2
InChIInChI=1S/C32H32F3N7O2/c33-32(34,35)23-13-15-37-25(17-23)40-31(44)20-11-9-19(10-12-20)27-26-28-22(18-39-29(26)36)6-3-1-2-4-14-38-30(43)21-7-5-8-24(16-21)42(28)41-27/h3,6,9-13,15,17-18,21,24H,1-2,4-5,7-8,14,16H2,(H2,36,39)(H,38,43)(H,37,40,44)/b6-3+/t21-,24-/m1/s1
InChIKeyUBDKCXIXPMROQB-XMTAIGAMSA-N
MW603.65 g/mol
LogP6.39
Rot. Bonds3

About 4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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 168934498) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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 CID168934498
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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)C(=O)NCCCC/C=C/2
InChIInChI=1S/C32H32F3N7O2/c33-32(34,35)23-13-15-37-25(17-23)40-31(44)20-11-9-19(10-12-20)27-26-28-22(18-39-29(26)36)6-3-1-2-4-14-38-30(43)21-7-5-8-24(16-21)42(28)41-27/h3,6,9-13,15,17-18,21,24H,1-2,4-5,7-8,14,16H2,(H2,36,39)(H,38,43)(H,37,40,44)/b6-3+/t21-,24-/m1/s1
InChIKeyUBDKCXIXPMROQB-XMTAIGAMSA-N
XLogP6.39
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 ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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 168934498) is 4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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)C(=O)NCCCC/C=C/2.
What is the InChIKey of 4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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 UBDKCXIXPMROQB-XMTAIGAMSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c33-32(34,35)23-13-15-37-25(17-23)40-31(44)20-11-9-19(10-12-20)27-26-28-22(18-39-29(26)36)6-3-1-2-4-14-38-30(43)21-7-5-8-24(16-21)42(28)41-27/h3,6,9-13,15,17-18,21,24H,1-2,4-5,7-8,14,16H2,(H2,36,39)(H,38,43)(H,37,40,44)/b6-3+/t21-,24-/m1/s1.
What are the key properties of 4-[(2R,6R,13E)-18-amino-7-oxo-1,8,17,21-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-7-oxo-1,8,17,21-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 6.39, 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-7-oxo-1,8,17,21-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 168934498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).