N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

C20H24BrFN4O5S — CID 52934784

IUPACN-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(O)CO)CC2)c2n(c1=O)CCN2
InChIInChI=1S/C20H24BrFN4O5S/c1-11-16(24-15-3-2-12(21)8-14(15)22)17(18-23-6-7-26(18)19(11)29)25-32(30,31)20(4-5-20)9-13(28)10-27/h2-3,8,13,23-25,27-28H,4-7,9-10H2,1H3
InChIKeyNDYRBCADTITZAI-UHFFFAOYSA-N
MW531.40 g/mol
LogP2.25
Rot. Bonds8

About N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 52934784) has the molecular formula C20H24BrFN4O5S and a molecular weight of 531.40 g/mol. Its IUPAC name is N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID52934784
Molecular FormulaC20H24BrFN4O5S
Molecular Weight531.40 g/mol
Exact Mass530.06
IUPAC NameN-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(O)CO)CC2)c2n(c1=O)CCN2
InChIInChI=1S/C20H24BrFN4O5S/c1-11-16(24-15-3-2-12(21)8-14(15)22)17(18-23-6-7-26(18)19(11)29)25-32(30,31)20(4-5-20)9-13(28)10-27/h2-3,8,13,23-25,27-28H,4-7,9-10H2,1H3
InChIKeyNDYRBCADTITZAI-UHFFFAOYSA-N
XLogP2.25
TPSA132.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 52934784) is N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(O)CO)CC2)c2n(c1=O)CCN2.
What is the InChIKey of N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
The InChIKey is NDYRBCADTITZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4O5S/c1-11-16(24-15-3-2-12(21)8-14(15)22)17(18-23-6-7-26(18)19(11)29)25-32(30,31)20(4-5-20)9-13(28)10-27/h2-3,8,13,23-25,27-28H,4-7,9-10H2,1H3.
What are the key properties of N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?
N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 531.40 g/mol, XLogP of 2.25, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 52934784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).