1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide

C24H32ClFIN5O3SSi — CID 59519499

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide
SMILESCn1cnc2c(Cl)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO[Si](C)(C)C(C)(C)C)CC3)nc21
InChIInChI=1S/C24H32ClFIN5O3SSi/c1-23(2,3)37(5,6)35-12-11-24(9-10-24)36(33,34)31-21-19(29-17-8-7-15(27)13-16(17)26)18(25)20-22(30-21)32(4)14-28-20/h7-8,13-14,29H,9-12H2,1-6H3,(H,30,31)
InChIKeyBTQUZWMRJRVFFM-UHFFFAOYSA-N
MW680.06 g/mol
LogP6.80
Rot. Bonds9

About 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide

1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide (PubChem CID 59519499) has the molecular formula C24H32ClFIN5O3SSi and a molecular weight of 680.06 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide
PubChem CID59519499
Molecular FormulaC24H32ClFIN5O3SSi
Molecular Weight680.06 g/mol
Exact Mass679.07
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide
SMILESCn1cnc2c(Cl)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO[Si](C)(C)C(C)(C)C)CC3)nc21
InChIInChI=1S/C24H32ClFIN5O3SSi/c1-23(2,3)37(5,6)35-12-11-24(9-10-24)36(33,34)31-21-19(29-17-8-7-15(27)13-16(17)26)18(25)20-22(30-21)32(4)14-28-20/h7-8,13-14,29H,9-12H2,1-6H3,(H,30,31)
InChIKeyBTQUZWMRJRVFFM-UHFFFAOYSA-N
XLogP6.80
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.06
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide (CID 59519499) is 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide is Cn1cnc2c(Cl)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO[Si](C)(C)C(C)(C)C)CC3)nc21.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide?
The InChIKey is BTQUZWMRJRVFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFIN5O3SSi/c1-23(2,3)37(5,6)35-12-11-24(9-10-24)36(33,34)31-21-19(29-17-8-7-15(27)13-16(17)26)18(25)20-22(30-21)32(4)14-28-20/h7-8,13-14,29H,9-12H2,1-6H3,(H,30,31).
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide?
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide has a molecular weight of 680.06 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[7-chloro-6-(2-fluoro-4-iodoanilino)-3-methylimidazo[4,5-b]pyridin-5-yl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 59519499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).