6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole

C21H18F3N7S — CID 142423890

IUPAC6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2cc(Cc3nc4cnc5ccc(F)cc5c4n3C3CN(C)CC3(F)F)nc2s1
InChIInChI=1S/C21H18F3N7S/c1-11-28-30-8-13(26-20(30)32-11)6-18-27-16-7-25-15-4-3-12(22)5-14(15)19(16)31(18)17-9-29(2)10-21(17,23)24/h3-5,7-8,17H,6,9-10H2,1-2H3
InChIKeySFYGVFSOUAXJLL-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.85
Rot. Bonds3

About 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole

6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 142423890) has the molecular formula C21H18F3N7S and a molecular weight of 457.49 g/mol. Its IUPAC name is 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID142423890
Molecular FormulaC21H18F3N7S
Molecular Weight457.49 g/mol
Exact Mass457.13
IUPAC Name6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2cc(Cc3nc4cnc5ccc(F)cc5c4n3C3CN(C)CC3(F)F)nc2s1
InChIInChI=1S/C21H18F3N7S/c1-11-28-30-8-13(26-20(30)32-11)6-18-27-16-7-25-15-4-3-12(22)5-14(15)19(16)31(18)17-9-29(2)10-21(17,23)24/h3-5,7-8,17H,6,9-10H2,1-2H3
InChIKeySFYGVFSOUAXJLL-UHFFFAOYSA-N
XLogP3.85
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 142423890) is 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole is Cc1nn2cc(Cc3nc4cnc5ccc(F)cc5c4n3C3CN(C)CC3(F)F)nc2s1.
What is the InChIKey of 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SFYGVFSOUAXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7S/c1-11-28-30-8-13(26-20(30)32-11)6-18-27-16-7-25-15-4-3-12(22)5-14(15)19(16)31(18)17-9-29(2)10-21(17,23)24/h3-5,7-8,17H,6,9-10H2,1-2H3.
What are the key properties of 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 457.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4,4-difluoro-1-methylpyrrolidin-3-yl)-8-fluoroimidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 142423890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).