4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid

C24H26F2N6O4S2 — CID 177234880

About 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid

4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid (PubChem CID 177234880) has the molecular formula C24H26F2N6O4S2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid
• PubChem CID: 177234880
• Molecular Formula: C24H26F2N6O4S2
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.14
• IUPAC Name: 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid
• SMILES: COc1cnc(C(F)F)cc1-c1cc(NCCCCS(=O)O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
• InChI: InChI=1S/C24H26F2N6O4S2/c1-36-19-13-28-18(22(25)26)10-16(19)15-11-20(27-8-2-3-9-38(34)35)29-12-17(15)23(33)30-24-32-31-21(37-24)7-6-14-4-5-14/h10-14,21-22,31H,2-5,8-9H2,1H3,(H,27,29)(H,34,35)(H,30,32,33)
• InChIKey: IETSWWPHWNSMOV-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 137.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid?

The IUPAC name of 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid (CID 177234880) is 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid.

What is the SMILES notation for 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid?

The canonical SMILES for 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid is COc1cnc(C(F)F)cc1-c1cc(NCCCCS(=O)O)ncc1C(=O)NC1=NNC(C#CC2CC2)S1.

What is the InChIKey of 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid?

The InChIKey is IETSWWPHWNSMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4S2/c1-36-19-13-28-18(22(25)26)10-16(19)15-11-20(27-8-2-3-9-38(34)35)29-12-17(15)23(33)30-24-32-31-21(37-24)7-6-14-4-5-14/h10-14,21-22,31H,2-5,8-9H2,1H3,(H,27,29)(H,34,35)(H,30,32,33).

What are the key properties of 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid?

4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid has a molecular weight of 564.64 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]carbamoyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-2-pyridinyl]amino]butane-1-sulfinic acid is sourced from PubChem (CID 177234880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).