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

IUPACN-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine
SMILESCOc1cc2cn(C3CCCCO3)nc2cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F
InChIInChI=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
InChIKeyPRIZWJFEJHYQNF-UHFFFAOYSA-N
MW580.43 g/mol
LogP6.23
Rot. Bonds5

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 NameN-[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 CID171531873
Molecular FormulaC24H21BrF3N5O2S
Molecular Weight580.43 g/mol
Exact Mass579.06
IUPAC NameN-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-5-methoxy-2-(oxan-2-yl)indazol-6-amine
SMILESCOc1cc2cn(C3CCCCO3)nc2cc1NCC#Cc1nc2c(Br)cccn2c1SC(F)(F)F
InChIInChI=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
InChIKeyPRIZWJFEJHYQNF-UHFFFAOYSA-N
XLogP6.23
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).