[3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone

C28H24BrF2N7O2 — CID 166352511

About [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone

[3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone (PubChem CID 166352511) has the molecular formula C28H24BrF2N7O2 and a molecular weight of 608.45 g/mol. Its IUPAC name is [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone.

Molecular Properties

• Compound Name: [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone
• PubChem CID: 166352511
• Molecular Formula: C28H24BrF2N7O2
• Molecular Weight: 608.45 g/mol
• Exact Mass: 607.11
• IUPAC Name: [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone
• SMILES: Cc1cccn2cc(COc3ccccc3C(=O)N3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3)nc12
• InChI: InChI=1S/C28H24BrF2N7O2/c1-16-5-4-9-36-12-17(33-27(16)36)15-40-23-7-3-2-6-19(23)28(39)37-10-8-18(13-37)38-14-22(34-35-38)20-11-21(30)24(29)25(31)26(20)32/h2-7,9,11-12,14,18H,8,10,13,15,32H2,1H3
• InChIKey: OLQPEOUYVXMNQD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone?

The IUPAC name of [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone (CID 166352511) is [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone.

What is the SMILES notation for [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone?

The canonical SMILES for [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone is Cc1cccn2cc(COc3ccccc3C(=O)N3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3)nc12.

What is the InChIKey of [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone?

The InChIKey is OLQPEOUYVXMNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF2N7O2/c1-16-5-4-9-36-12-17(33-27(16)36)15-40-23-7-3-2-6-19(23)28(39)37-10-8-18(13-37)38-14-22(34-35-38)20-11-21(30)24(29)25(31)26(20)32/h2-7,9,11-12,14,18H,8,10,13,15,32H2,1H3.

What are the key properties of [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone?

[3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone has a molecular weight of 608.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]pyrrolidin-1-yl]-[2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 166352511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).