N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine

C24H21BrF3N5O2S — CID 171531873

About N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine

N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine (PubChem CID 171531873) has the molecular formula C24H21BrF3N5O2S and a molecular weight of 580.43 g/mol. Its IUPAC name is N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine.

Molecular Properties

• Compound Name: N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine
• PubChem CID: 171531873
• Molecular Formula: C24H21BrF3N5O2S
• Molecular Weight: 580.43 g/mol
• Exact Mass: 579.06
• IUPAC Name: N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine
• SMILES: COc1cc2cn(C3CCCCO3)nc2cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F
• InChI: InChI=1S/C24H21BrF3N5O2S/c1-34-20-12-15-14-33(21-8-2-3-11-35-21)31-18(15)13-19(20)29-9-4-7-17-23(36-24(26,27)28)32-10-5-6-16(25)22(32)30-17/h5-6,10,12-14,21,29H,2-3,8-9,11H2,1H3
• InChIKey: PRIZWJFEJHYQNF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 65.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.43
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine?

The IUPAC name of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine (CID 171531873) is N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine.

What is the SMILES notation for N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine?

The canonical SMILES for N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine is COc1cc2cn(C3CCCCO3)nc2cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F.

What is the InChIKey of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine?

The InChIKey is PRIZWJFEJHYQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N5O2S/c1-34-20-12-15-14-33(21-8-2-3-11-35-21)31-18(15)13-19(20)29-9-4-7-17-23(36-24(26,27)28)32-10-5-6-16(25)22(32)30-17/h5-6,10,12-14,21,29H,2-3,8-9,11H2,1H3.

What are the key properties of N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine?

N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine has a molecular weight of 580.43 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine is sourced from PubChem (CID 171531873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).