methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate

C31H32FN5O6S — CID 143261444

About methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate

methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate (PubChem CID 143261444) has the molecular formula C31H32FN5O6S and a molecular weight of 621.69 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
• PubChem CID: 143261444
• Molecular Formula: C31H32FN5O6S
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.21
• IUPAC Name: methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
• SMILES: COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1
• InChI: InChI=1S/C31H32FN5O6S/c1-42-26-16-19(6-10-24(26)32)28(35-20-7-9-22-18(15-20)12-13-34-29(22)33)30(38)37-14-4-5-25(37)23-17-21(36-31(39)43-2)8-11-27(23)44(3,40)41/h6-13,15-17,25,28,35H,4-5,14H2,1-3H3,(H2,33,34)(H,36,39)/t25-,28-/m1/s1
• InChIKey: ZDBCSKVQQPOJIF-LEAFIULHSA-N
• XLogP: 5.06
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate (CID 143261444) is methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(C)(=O)=O)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1.

What is the InChIKey of methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

The InChIKey is ZDBCSKVQQPOJIF-LEAFIULHSA-N. The full InChI is InChI=1S/C31H32FN5O6S/c1-42-26-16-19(6-10-24(26)32)28(35-20-7-9-22-18(15-20)12-13-34-29(22)33)30(38)37-14-4-5-25(37)23-17-21(36-31(39)43-2)8-11-27(23)44(3,40)41/h6-13,15-17,25,28,35H,4-5,14H2,1-3H3,(H2,33,34)(H,36,39)/t25-,28-/m1/s1.

What are the key properties of methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate?

methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate has a molecular weight of 621.69 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate is sourced from PubChem (CID 143261444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).