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

C25H25F2N7O3S — CID 177235214

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

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 177235214) has the molecular formula C25H25F2N7O3S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide
• PubChem CID: 177235214
• Molecular Formula: C25H25F2N7O3S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(N2CCN(C)CC2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
• InChI: InChI=1S/C25H25F2N7O3S/c1-33-7-8-34(22(35)13-33)20-10-15(16-9-18(23(26)27)28-12-19(16)37-2)17(11-29-20)24(36)30-25-32-31-21(38-25)6-5-14-3-4-14/h9-12,14,21,23,31H,3-4,7-8,13H2,1-2H3,(H,30,32,36)
• InChIKey: VTECVEJWWGCJSY-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 112.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide (CID 177235214) is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(N2CCN(C)CC2=O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1.

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

The InChIKey is VTECVEJWWGCJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3S/c1-33-7-8-34(22(35)13-33)20-10-15(16-9-18(23(26)27)28-12-19(16)37-2)17(11-29-20)24(36)30-25-32-31-21(38-25)6-5-14-3-4-14/h9-12,14,21,23,31H,3-4,7-8,13H2,1-2H3,(H,30,32,36).

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

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxopiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 177235214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).