4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C20H19ClFN5O5S — CID 167102993

About 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 167102993) has the molecular formula C20H19ClFN5O5S and a molecular weight of 495.92 g/mol. Its IUPAC name is 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 167102993
• Molecular Formula: C20H19ClFN5O5S
• Molecular Weight: 495.92 g/mol
• Exact Mass: 495.08
• IUPAC Name: 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC[C@@H]2COCCO2)s1
• InChI: InChI=1S/C20H19ClFN5O5S/c1-10-5-12(15-14(29-2)7-24-17(21)16(15)22)13(6-23-10)18(28)25-19-26-27-20(33-19)32-9-11-8-30-3-4-31-11/h5-7,11H,3-4,8-9H2,1-2H3,(H,25,26,28)/t11-/m0/s1
• InChIKey: XSVOQKAEABYBRY-NSHDSACASA-N
• XLogP: 3.15
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.92
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 167102993) is 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC[C@@H]2COCCO2)s1.

What is the InChIKey of 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is XSVOQKAEABYBRY-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClFN5O5S/c1-10-5-12(15-14(29-2)7-24-17(21)16(15)22)13(6-23-10)18(28)25-19-26-27-20(33-19)32-9-11-8-30-3-4-31-11/h5-7,11H,3-4,8-9H2,1-2H3,(H,25,26,28)/t11-/m0/s1.

What are the key properties of 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 495.92 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 167102993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).