N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide

C20H15F2N5O2S — CID 171490614

IUPACN-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cnccc1C(=O)Nc1nnc(C#CC2CC2)s1
InChIInChI=1S/C20H15F2N5O2S/c1-29-16-10-24-15(18(21)22)8-13(16)14-9-23-7-6-12(14)19(28)25-20-27-26-17(30-20)5-4-11-2-3-11/h6-11,18H,2-3H2,1H3,(H,25,27,28)
InChIKeyHVBLAHCPUCQRGS-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.96
Rot. Bonds5

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide (PubChem CID 171490614) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide
PubChem CID171490614
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC NameN-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cnccc1C(=O)Nc1nnc(C#CC2CC2)s1
InChIInChI=1S/C20H15F2N5O2S/c1-29-16-10-24-15(18(21)22)8-13(16)14-9-23-7-6-12(14)19(28)25-20-27-26-17(30-20)5-4-11-2-3-11/h6-11,18H,2-3H2,1H3,(H,25,27,28)
InChIKeyHVBLAHCPUCQRGS-UHFFFAOYSA-N
XLogP3.96
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide (CID 171490614) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide is COc1cnc(C(F)F)cc1-c1cnccc1C(=O)Nc1nnc(C#CC2CC2)s1.
What is the InChIKey of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide?
The InChIKey is HVBLAHCPUCQRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c1-29-16-10-24-15(18(21)22)8-13(16)14-9-23-7-6-12(14)19(28)25-20-27-26-17(30-20)5-4-11-2-3-11/h6-11,18H,2-3H2,1H3,(H,25,27,28).
What are the key properties of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide?
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-3-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 171490614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).