N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide

C31H21BrFN8O4S+ — CID 123606628

About N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide

N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide (PubChem CID 123606628) has the molecular formula C31H21BrFN8O4S+ and a molecular weight of 700.53 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide
• PubChem CID: 123606628
• Molecular Formula: C31H21BrFN8O4S+
• Molecular Weight: 700.53 g/mol
• Exact Mass: 699.06
• IUPAC Name: N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide
• SMILES: Cc1nc(NC(=O)c2cccc(Oc3cncnc3)c2)sc1-[n+]1cncc(Oc2cc(F)cc(C(=O)Nc3cc(Br)ccn3)c2)c1
• InChI: InChI=1S/C31H20BrFN8O4S/c1-18-30(46-31(38-18)40-28(42)19-3-2-4-23(8-19)44-25-12-34-16-35-13-25)41-15-26(14-36-17-41)45-24-9-20(7-22(33)11-24)29(43)39-27-10-21(32)5-6-37-27/h2-17H,1H3,(H-,37,38,39,40,42,43)/p+1
• InChIKey: KSWMIBNASIKYBM-UHFFFAOYSA-O
• XLogP: 6.30
• TPSA: 144.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.53
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide?

The IUPAC name of N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide (CID 123606628) is N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide.

What is the SMILES notation for N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide?

The canonical SMILES for N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide is Cc1nc(NC(=O)c2cccc(Oc3cncnc3)c2)sc1-[n+]1cncc(Oc2cc(F)cc(C(=O)Nc3cc(Br)ccn3)c2)c1.

What is the InChIKey of N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide?

The InChIKey is KSWMIBNASIKYBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H20BrFN8O4S/c1-18-30(46-31(38-18)40-28(42)19-3-2-4-23(8-19)44-25-12-34-16-35-13-25)41-15-26(14-36-17-41)45-24-9-20(7-22(33)11-24)29(43)39-27-10-21(32)5-6-37-27/h2-17H,1H3,(H-,37,38,39,40,42,43)/p+1.

What are the key properties of N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide?

N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide has a molecular weight of 700.53 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-pyridinyl)-3-fluoro-5-[1-[4-methyl-2-[(3-pyrimidin-5-yloxybenzoyl)amino]-1,3-thiazol-5-yl]pyrimidin-1-ium-5-yl]oxybenzamide is sourced from PubChem (CID 123606628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).