6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine

C19H20F3N3O6S2 — CID 170616439

IUPAC6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine
SMILESCOc1cc2ncc(-c3ccc(OC(F)(F)F)c(NS(=O)O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H20F3N3O6S2/c1-18(2,3)33(28,29)16-10-25-13(9-23-17(25)8-15(16)30-4)11-5-6-14(31-19(20,21)22)12(7-11)24-32(26)27/h5-10,24H,1-4H3,(H,26,27)
InChIKeyKISVPYFIEXLOJP-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.03
Rot. Bonds6

About 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine

6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine (PubChem CID 170616439) has the molecular formula C19H20F3N3O6S2 and a molecular weight of 507.51 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine
PubChem CID170616439
Molecular FormulaC19H20F3N3O6S2
Molecular Weight507.51 g/mol
Exact Mass507.07
IUPAC Name6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine
SMILESCOc1cc2ncc(-c3ccc(OC(F)(F)F)c(NS(=O)O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C19H20F3N3O6S2/c1-18(2,3)33(28,29)16-10-25-13(9-23-17(25)8-15(16)30-4)11-5-6-14(31-19(20,21)22)12(7-11)24-32(26)27/h5-10,24H,1-4H3,(H,26,27)
InChIKeyKISVPYFIEXLOJP-UHFFFAOYSA-N
XLogP4.03
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinatoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine
CID 170616438
6-tert-butylsulfonyl-7-methoxy-3-(4-methoxy-3-methylphenyl)imidazo[1,2-a]pyridine
CID 170616516
5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N,N-dimethylpyridin-2-amine
CID 170616418
6-tert-butylsulfonyl-7-methoxy-3-(1-methylindazol-6-yl)imidazo[1,2-a]pyridine
CID 172631776
N-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3-fluoro-2-methylphenyl]methanesulfonamide
CID 178185134
3-[5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-methoxy-3-methylanilino]propan-1-ol
CID 170434857
N-[3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]butanamide
CID 172631453
3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-2-fluoroaniline
CID 172631556
methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate
CID 172630977
N-[3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]oxane-4-sulfonamide
CID 178093984
6-tert-butylsulfonyl-3-(3-fluoro-4-methoxy-5-pyrimidin-5-ylphenyl)-7-methoxyimidazo[1,2-a]pyridine
CID 172631531
7-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 172631885

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine (CID 170616439) is 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine is COc1cc2ncc(-c3ccc(OC(F)(F)F)c(NS(=O)O)c3)n2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine?
The InChIKey is KISVPYFIEXLOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O6S2/c1-18(2,3)33(28,29)16-10-25-13(9-23-17(25)8-15(16)30-4)11-5-6-14(31-19(20,21)22)12(7-11)24-32(26)27/h5-10,24H,1-4H3,(H,26,27).
What are the key properties of 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine?
6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine has a molecular weight of 507.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-7-methoxy-3-[3-(sulfinoamino)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 170616439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).