4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide

C16H12ClF2N5O3S — CID 166162904

IUPAC4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
SMILESCOc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC(F)F)s1
InChIInChI=1S/C16H12ClF2N5O3S/c1-7-3-8(9-4-12(17)21-6-11(9)27-14(18)19)10(5-20-7)13(25)22-15-23-24-16(26-2)28-15/h3-6,14H,1-2H3,(H,22,23,25)
InChIKeyZGPPNXXJUYVSJX-UHFFFAOYSA-N
MW427.82 g/mol
LogP3.82
Rot. Bonds6

About 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide

4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide (PubChem CID 166162904) has the molecular formula C16H12ClF2N5O3S and a molecular weight of 427.82 g/mol. Its IUPAC name is 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
PubChem CID166162904
Molecular FormulaC16H12ClF2N5O3S
Molecular Weight427.82 g/mol
Exact Mass427.03
IUPAC Name4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
SMILESCOc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC(F)F)s1
InChIInChI=1S/C16H12ClF2N5O3S/c1-7-3-8(9-4-12(17)21-6-11(9)27-14(18)19)10(5-20-7)13(25)22-15-23-24-16(26-2)28-15/h3-6,14H,1-2H3,(H,22,23,25)
InChIKeyZGPPNXXJUYVSJX-UHFFFAOYSA-N
XLogP3.82
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide (CID 166162904) is 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide is COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC(F)F)s1.
What is the InChIKey of 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The InChIKey is ZGPPNXXJUYVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N5O3S/c1-7-3-8(9-4-12(17)21-6-11(9)27-14(18)19)10(5-20-7)13(25)22-15-23-24-16(26-2)28-15/h3-6,14H,1-2H3,(H,22,23,25).
What are the key properties of 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 427.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 166162904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).