6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide

C24H27FN4O5S2 — CID 68671572

About 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide (PubChem CID 68671572) has the molecular formula C24H27FN4O5S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide
• PubChem CID: 68671572
• Molecular Formula: C24H27FN4O5S2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.14
• IUPAC Name: 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(=O)NC4CCS(O)(O)C4)n3)s2)c(F)c1
• InChI: InChI=1S/C24H27FN4O5S2/c1-24(2,32)13-6-7-15(17(25)10-13)19-11-16(21(26)30)23(35-19)29-20-5-3-4-18(28-20)22(31)27-14-8-9-36(33,34)12-14/h3-7,10-11,14,32-34H,8-9,12H2,1-2H3,(H2,26,30)(H,27,31)(H,28,29)
• InChIKey: WOWKNNBBSWKYOO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 157.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide?

The IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide (CID 68671572) is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(=O)NC4CCS(O)(O)C4)n3)s2)c(F)c1.

What is the InChIKey of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide?

The InChIKey is WOWKNNBBSWKYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S2/c1-24(2,32)13-6-7-15(17(25)10-13)19-11-16(21(26)30)23(35-19)29-20-5-3-4-18(28-20)22(31)27-14-8-9-36(33,34)12-14/h3-7,10-11,14,32-34H,8-9,12H2,1-2H3,(H2,26,30)(H,27,31)(H,28,29).

What are the key properties of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide?

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.27, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(1,1-dihydroxythiolan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 68671572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).