5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide

C26H26BrN5O3 — CID 99982759

About 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide

5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (PubChem CID 99982759) has the molecular formula C26H26BrN5O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 99982759
• Molecular Formula: C26H26BrN5O3
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.12
• IUPAC Name: 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
• SMILES: CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cncc(Br)c2)c1
• InChI: InChI=1S/C26H26BrN5O3/c1-2-29-25(34)17-6-7-23(21(10-17)30-26(35)18-9-20(27)12-28-11-18)31-13-16-8-19(15-31)22-4-3-5-24(33)32(22)14-16/h3-7,9-12,16,19H,2,8,13-15H2,1H3,(H,29,34)(H,30,35)/t16-,19+/m0/s1
• InChIKey: UQBFHHRIYVQTJW-QFBILLFUSA-N
• XLogP: 3.63
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (CID 99982759) is 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is CCNC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cncc(Br)c2)c1.

What is the InChIKey of 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is UQBFHHRIYVQTJW-QFBILLFUSA-N. The full InChI is InChI=1S/C26H26BrN5O3/c1-2-29-25(34)17-6-7-23(21(10-17)30-26(35)18-9-20(27)12-28-11-18)31-13-16-8-19(15-31)22-4-3-5-24(33)32(22)14-16/h3-7,9-12,16,19H,2,8,13-15H2,1H3,(H,29,34)(H,30,35)/t16-,19+/m0/s1.

What are the key properties of 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 536.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-(ethylcarbamoyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 99982759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).