6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide

C25H29FN4O4S — CID 71048204

About 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide (PubChem CID 71048204) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
• PubChem CID: 71048204
• Molecular Formula: C25H29FN4O4S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
• SMILES: CC1(CNC(=O)c2cccc(NC3SC(c4ccc(C(C)(C)O)cc4F)=CC3C(N)=O)n2)COC1
• InChI: InChI=1S/C25H29FN4O4S/c1-24(2,33)14-7-8-15(17(26)9-14)19-10-16(21(27)31)23(35-19)30-20-6-4-5-18(29-20)22(32)28-11-25(3)12-34-13-25/h4-10,16,23,33H,11-13H2,1-3H3,(H2,27,31)(H,28,32)(H,29,30)
• InChIKey: LORNDGSMPNPRJJ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 126.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide (CID 71048204) is 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide.

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

The canonical SMILES for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide is CC1(CNC(=O)c2cccc(NC3SC(c4ccc(C(C)(C)O)cc4F)=CC3C(N)=O)n2)COC1.

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

The InChIKey is LORNDGSMPNPRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-24(2,33)14-7-8-15(17(26)9-14)19-10-16(21(27)31)23(35-19)30-20-6-4-5-18(29-20)22(32)28-11-25(3)12-34-13-25/h4-10,16,23,33H,11-13H2,1-3H3,(H2,27,31)(H,28,32)(H,29,30).

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

6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 71048204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).