methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate

C31H32F2N4O7S — CID 68503172

About methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate

methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate (PubChem CID 68503172) has the molecular formula C31H32F2N4O7S and a molecular weight of 642.68 g/mol. Its IUPAC name is methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
• PubChem CID: 68503172
• Molecular Formula: C31H32F2N4O7S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.20
• IUPAC Name: methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(C2CCCN2C(=O)C(Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)c1
• InChI: InChI=1S/C31H32F2N4O7S/c1-43-26-15-17(5-11-23(26)33)28(36-24-14-18(29(34)38)6-10-22(24)32)30(39)37-13-3-4-25(37)21-16-19(35-31(40)44-2)7-12-27(21)45(41,42)20-8-9-20/h5-7,10-12,14-16,20,25,28,36H,3-4,8-9,13H2,1-2H3,(H2,34,38)(H,35,40)
• InChIKey: BDGJHUOTVRETJW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate (CID 68503172) is methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(C2CCCN2C(=O)C(Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)c1.

What is the InChIKey of methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

The InChIKey is BDGJHUOTVRETJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O7S/c1-43-26-15-17(5-11-23(26)33)28(36-24-14-18(29(34)38)6-10-22(24)32)30(39)37-13-3-4-25(37)21-16-19(35-31(40)44-2)7-12-27(21)45(41,42)20-8-9-20/h5-7,10-12,14-16,20,25,28,36H,3-4,8-9,13H2,1-2H3,(H2,34,38)(H,35,40).

What are the key properties of methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate?

methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate has a molecular weight of 642.68 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[1-[2-(5-carbamoyl-2-fluoroanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-cyclopropylsulfonylphenyl]carbamate is sourced from PubChem (CID 68503172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).