N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide

C22H14ClFN6O3S — CID 155342282

IUPACN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
InChIInChI=1S/C22H14ClFN6O3S/c1-32-18-4-2-3-17(24)19(18)15-7-14(8-25)27-10-16(15)20(31)28-21-29-30-22(34-21)33-11-13-6-5-12(23)9-26-13/h2-7,9-10H,11H2,1H3,(H,28,29,31)
InChIKeyWWGPUCGZTQMFOD-UHFFFAOYSA-N
MW496.91 g/mol
LogP4.50
Rot. Bonds7

About N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide

N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide (PubChem CID 155342282) has the molecular formula C22H14ClFN6O3S and a molecular weight of 496.91 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
PubChem CID155342282
Molecular FormulaC22H14ClFN6O3S
Molecular Weight496.91 g/mol
Exact Mass496.05
IUPAC NameN-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
InChIInChI=1S/C22H14ClFN6O3S/c1-32-18-4-2-3-17(24)19(18)15-7-14(8-25)27-10-16(15)20(31)28-21-29-30-22(34-21)33-11-13-6-5-12(23)9-26-13/h2-7,9-10H,11H2,1H3,(H,28,29,31)
InChIKeyWWGPUCGZTQMFOD-UHFFFAOYSA-N
XLogP4.50
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide (CID 155342282) is N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide is COc1cccc(F)c1-c1cc(C#N)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1.
What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
The InChIKey is WWGPUCGZTQMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6O3S/c1-32-18-4-2-3-17(24)19(18)15-7-14(8-25)27-10-16(15)20(31)28-21-29-30-22(34-21)33-11-13-6-5-12(23)9-26-13/h2-7,9-10H,11H2,1H3,(H,28,29,31).
What are the key properties of N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide?
N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide has a molecular weight of 496.91 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-2-pyridinyl)methoxy]-1,3,4-thiadiazol-2-yl]-6-cyano-4-(2-fluoro-6-methoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 155342282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).