3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide

C18H18BrF2N7O3 — CID 166838689

About 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide

3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 166838689) has the molecular formula C18H18BrF2N7O3 and a molecular weight of 498.29 g/mol. Its IUPAC name is 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 166838689
• Molecular Formula: C18H18BrF2N7O3
• Molecular Weight: 498.29 g/mol
• Exact Mass: 497.06
• IUPAC Name: 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CNC(O)c1cc(-n2ncnc2[C@H](C)NC(=O)c2cc(Br)cc(OC(F)F)c2)ncn1
• InChI: InChI=1S/C18H18BrF2N7O3/c1-9(27-16(29)10-3-11(19)5-12(4-10)31-18(20)21)15-25-8-26-28(15)14-6-13(17(30)22-2)23-7-24-14/h3-9,17-18,22,30H,1-2H3,(H,27,29)/t9-,17?/m0/s1
• InChIKey: MLIRDSWEWDBKLH-WFVOFKTRSA-N
• XLogP: 2.12
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.29
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 166838689) is 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide is CNC(O)c1cc(-n2ncnc2[C@H](C)NC(=O)c2cc(Br)cc(OC(F)F)c2)ncn1.

What is the InChIKey of 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is MLIRDSWEWDBKLH-WFVOFKTRSA-N. The full InChI is InChI=1S/C18H18BrF2N7O3/c1-9(27-16(29)10-3-11(19)5-12(4-10)31-18(20)21)15-25-8-26-28(15)14-6-13(17(30)22-2)23-7-24-14/h3-9,17-18,22,30H,1-2H3,(H,27,29)/t9-,17?/m0/s1.

What are the key properties of 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide?

3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 498.29 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 166838689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).