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

C25H17F2N7O2S — CID 175679747

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 175679747) has the molecular formula C25H17F2N7O2S and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]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-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 175679747
• Molecular Formula: C25H17F2N7O2S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.11
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(C#Cc2cn[nH]c2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C25H17F2N7O2S/c1-36-21-13-29-20(23(26)27)9-18(21)17-8-16(6-4-15-10-30-31-11-15)28-12-19(17)24(35)32-25-34-33-22(37-25)7-5-14-2-3-14/h8-14,23H,2-3H2,1H3,(H,30,31)(H,32,34,35)
• InChIKey: RRGQUXQZNYSDLT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]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-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide (CID 175679747) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]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-[2-(1H-pyrazol-4-yl)ethynyl]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-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C#Cc2cn[nH]c2)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-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is RRGQUXQZNYSDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7O2S/c1-36-21-13-29-20(23(26)27)9-18(21)17-8-16(6-4-15-10-30-31-11-15)28-12-19(17)24(35)32-25-34-33-22(37-25)7-5-14-2-3-14/h8-14,23H,2-3H2,1H3,(H,30,31)(H,32,34,35).

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(1H-pyrazol-4-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 175679747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).