4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane

C22H25ClFN5O3S — CID 159818540

About 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane

4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane (PubChem CID 159818540) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane
• PubChem CID: 159818540
• Molecular Formula: C22H25ClFN5O3S
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane
• SMILES: C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1N(C)C.S
• InChI: InChI=1S/C22H23ClFN5O3.H2S/c1-12(30)10-26-21(31)16-11-25-7-6-18(16)27-19-9-15(22(32)28-20(19)29(2)3)14-8-13(23)4-5-17(14)24;/h4-9,11-12,30H,10H2,1-3H3,(H,25,27)(H,26,31)(H,28,32);1H2/t12-;/m0./s1
• InChIKey: NLXXQEPWLAUJTL-YDALLXLXSA-N
• XLogP: 3.26
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane?

The IUPAC name of 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane (CID 159818540) is 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane.

What is the SMILES notation for 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane?

The canonical SMILES for 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane is C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1N(C)C.S.

What is the InChIKey of 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane?

The InChIKey is NLXXQEPWLAUJTL-YDALLXLXSA-N. The full InChI is InChI=1S/C22H23ClFN5O3.H2S/c1-12(30)10-26-21(31)16-11-25-7-6-18(16)27-19-9-15(22(32)28-20(19)29(2)3)14-8-13(23)4-5-17(14)24;/h4-9,11-12,30H,10H2,1-3H3,(H,25,27)(H,26,31)(H,28,32);1H2/t12-;/m0./s1.

What are the key properties of 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane?

4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane has a molecular weight of 493.99 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 159818540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).