methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate

C21H18FN5O2S — CID 133460245

IUPACmethyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)nc1C1CC1
InChIInChI=1S/C21H18FN5O2S/c1-29-19(28)16-9-8-15(24-18(16)13-2-3-13)10-23-20-26-27-11-17(25-21(27)30-20)12-4-6-14(22)7-5-12/h4-9,11,13H,2-3,10H2,1H3,(H,23,26)
InChIKeyPIWKDVXQLOPOTL-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.27
Rot. Bonds6

About methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate

methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate (PubChem CID 133460245) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate
PubChem CID133460245
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Namemethyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)nc1C1CC1
InChIInChI=1S/C21H18FN5O2S/c1-29-19(28)16-9-8-15(24-18(16)13-2-3-13)10-23-20-26-27-11-17(25-21(27)30-20)12-4-6-14(22)7-5-12/h4-9,11,13H,2-3,10H2,1H3,(H,23,26)
InChIKeyPIWKDVXQLOPOTL-UHFFFAOYSA-N
XLogP4.27
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate (CID 133460245) is methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)nc1C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is PIWKDVXQLOPOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-29-19(28)16-9-8-15(24-18(16)13-2-3-13)10-23-20-26-27-11-17(25-21(27)30-20)12-4-6-14(22)7-5-12/h4-9,11,13H,2-3,10H2,1H3,(H,23,26).
What are the key properties of methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate?
methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-6-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 133460245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).