5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H27FN4O5S — CID 59525678

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525678) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 59525678
• Molecular Formula: C25H27FN4O5S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.17
• IUPAC Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(=O)N4CCOC(CO)C4)n3)s2)c(F)c1
• InChI: InChI=1S/C25H27FN4O5S/c1-25(2,34)14-6-7-16(18(26)10-14)20-11-17(22(27)32)23(36-20)29-21-5-3-4-19(28-21)24(33)30-8-9-35-15(12-30)13-31/h3-7,10-11,15,31,34H,8-9,12-13H2,1-2H3,(H2,27,32)(H,28,29)
• InChIKey: NTJFUHMGBSKANI-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 138.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525678) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(=O)N4CCOC(CO)C4)n3)s2)c(F)c1.

What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is NTJFUHMGBSKANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-25(2,34)14-6-7-16(18(26)10-14)20-11-17(22(27)32)23(36-20)29-21-5-3-4-19(28-21)24(33)30-8-9-35-15(12-30)13-31/h3-7,10-11,15,31,34H,8-9,12-13H2,1-2H3,(H2,27,32)(H,28,29).

What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-(hydroxymethyl)morpholine-4-carbonyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).