N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide (PubChem CID 175679740) has the molecular formula C25H21F2N7O3S and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide
PubChem CID	175679740
Molecular Formula	C25H21F2N7O3S
Molecular Weight	537.55 g/mol
Exact Mass	537.14
IUPAC Name	N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide
SMILES	COc1cnc(C(F)F)cc1-c1cc(OCc2ccn(C)n2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
InChI	InChI=1S/C25H21F2N7O3S/c1-34-8-7-15(33-34)13-37-21-10-16(17-9-19(23(26)27)28-12-20(17)36-2)18(11-29-21)24(35)30-25-32-31-22(38-25)6-5-14-3-4-14/h7-12,14,23H,3-4,13H2,1-2H3,(H,30,32,35)
InChIKey	YGTMBXXKBHYHGR-UHFFFAOYSA-N
XLogP	4.27
TPSA	116.94 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide?

The IUPAC name of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide (CID 175679740) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide?

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(OCc2ccn(C)n2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1.

What is the InChIKey of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide?

The InChIKey is YGTMBXXKBHYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O3S/c1-34-8-7-15(33-34)13-37-21-10-16(17-9-19(23(26)27)28-12-20(17)36-2)18(11-29-21)24(35)30-25-32-31-22(38-25)6-5-14-3-4-14/h7-12,14,23H,3-4,13H2,1-2H3,(H,30,32,35).

What are the key properties of N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide?

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[(1-methylpyrazol-3-yl)methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 175679740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).