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

C27H25F2N5O3S — CID 178081555

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

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 178081555) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 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-[2-(2-methyloxolan-2-yl)ethynyl]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-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 178081555
• Molecular Formula: C27H25F2N5O3S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(C#CC2(C)CCCO2)ncc1C(=O)NC1=NNC(C#CC2CC2)S1
• InChI: InChI=1S/C27H25F2N5O3S/c1-27(9-3-11-37-27)10-8-17-12-18(19-13-21(24(28)29)31-15-22(19)36-2)20(14-30-17)25(35)32-26-34-33-23(38-26)7-6-16-4-5-16/h12-16,23-24,33H,3-5,9,11H2,1-2H3,(H,32,34,35)
• InChIKey: NTBZUMYHYJGWHM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 97.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.09
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-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]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-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide (CID 178081555) is N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]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-[2-(2-methyloxolan-2-yl)ethynyl]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-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C#CC2(C)CCCO2)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-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is NTBZUMYHYJGWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-27(9-3-11-37-27)10-8-17-12-18(19-13-21(24(28)29)31-15-22(19)36-2)20(14-30-17)25(35)32-26-34-33-23(38-26)7-6-16-4-5-16/h12-16,23-24,33H,3-5,9,11H2,1-2H3,(H,32,34,35).

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-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide?

N-[2-(2-cyclopropylethynyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(2-methyloxolan-2-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 178081555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).