methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate

C27H32FN5O5S — CID 59525772

About methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate

methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate (PubChem CID 59525772) has the molecular formula C27H32FN5O5S and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate
• PubChem CID: 59525772
• Molecular Formula: C27H32FN5O5S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.21
• IUPAC Name: methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C(CO)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)CC1
• InChI: InChI=1S/C27H32FN5O5S/c1-27(2,37)16-7-8-17(19(28)13-16)22-14-18(24(29)35)25(39-22)31-23-6-4-5-20(30-23)21(15-34)32-9-11-33(12-10-32)26(36)38-3/h4-8,13-14,21,34,37H,9-12,15H2,1-3H3,(H2,29,35)(H,30,31)
• InChIKey: IDZLKYPRIACDHH-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 141.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate (CID 59525772) is methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(CO)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)CC1.

What is the InChIKey of methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate?

The InChIKey is IDZLKYPRIACDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5S/c1-27(2,37)16-7-8-17(19(28)13-16)22-14-18(24(29)35)25(39-22)31-23-6-4-5-20(30-23)21(15-34)32-9-11-33(12-10-32)26(36)38-3/h4-8,13-14,21,34,37H,9-12,15H2,1-3H3,(H2,29,35)(H,30,31).

What are the key properties of methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate?

methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]-2-hydroxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59525772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).