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

C26H27F2N7O3S — CID 178081396

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

N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide (PubChem CID 178081396) has the molecular formula C26H27F2N7O3S and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide
• PubChem CID: 178081396
• Molecular Formula: C26H27F2N7O3S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide
• SMILES: COCCN1CCC(c2cc(-c3cc(C(F)F)ncc3OC)c(C(=O)NC3NN=C(C#CC4CC4)S3)cn2)=N1
• InChI: InChI=1S/C26H27F2N7O3S/c1-37-10-9-35-8-7-19(34-35)20-11-16(17-12-21(24(27)28)30-14-22(17)38-2)18(13-29-20)25(36)31-26-33-32-23(39-26)6-5-15-3-4-15/h11-15,24,26,33H,3-4,7-10H2,1-2H3,(H,31,36)
• InChIKey: BOGVCRRHZHZPKH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide (CID 178081396) is N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide is COCCN1CCC(c2cc(-c3cc(C(F)F)ncc3OC)c(C(=O)NC3NN=C(C#CC4CC4)S3)cn2)=N1.

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

The InChIKey is BOGVCRRHZHZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3S/c1-37-10-9-35-8-7-19(34-35)20-11-16(17-12-21(24(27)28)30-14-22(17)38-2)18(13-29-20)25(36)31-26-33-32-23(39-26)6-5-15-3-4-15/h11-15,24,26,33H,3-4,7-10H2,1-2H3,(H,31,36).

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

N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methoxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 178081396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).