N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide

C28H26F2N6O3S — CID 177235549

About N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide (PubChem CID 177235549) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]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-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide
• PubChem CID: 177235549
• Molecular Formula: C28H26F2N6O3S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.18
• IUPAC Name: N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide
• SMILES: COc1cnc(C(F)F)cc1-c1cc(C#CCN2CCO[C@@H](C)C2)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
• InChI: InChI=1S/C28H26F2N6O3S/c1-17-16-36(10-11-39-17)9-3-4-19-12-20(21-13-23(26(29)30)32-15-24(21)38-2)22(14-31-19)27(37)33-28-35-34-25(40-28)8-7-18-5-6-18/h12-15,17-18,26H,5-6,9-11,16H2,1-2H3,(H,33,35,37)/t17-/m0/s1
• InChIKey: YPLGYPSJDSSAGP-KRWDZBQOSA-N
• XLogP: 4.03
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]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-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide (CID 177235549) is N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]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-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]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-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C#CCN2CCO[C@@H](C)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-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide?

The InChIKey is YPLGYPSJDSSAGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-17-16-36(10-11-39-17)9-3-4-19-12-20(21-13-23(26(29)30)32-15-24(21)38-2)22(14-31-19)27(37)33-28-35-34-25(40-28)8-7-18-5-6-18/h12-15,17-18,26H,5-6,9-11,16H2,1-2H3,(H,33,35,37)/t17-/m0/s1.

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

N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-[(2S)-2-methylmorpholin-4-yl]prop-1-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 177235549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).