2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile

C31H27F2N5O3 — CID 157438774

About 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile

2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile (PubChem CID 157438774) has the molecular formula C31H27F2N5O3 and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile
• PubChem CID: 157438774
• Molecular Formula: C31H27F2N5O3
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc(-c3c(F)cccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
• InChI: InChI=1S/C31H27F2N5O3/c1-41-28-7-3-6-24(33)30(28)31-36-11-10-25(37-31)27(40)13-18-8-9-19(29-20(15-34)4-2-5-23(29)32)12-26(18)38-16-21(35)14-22(38)17-39/h2-12,21-22,39H,13-14,16-17,35H2,1H3/t21-,22-/m0/s1
• InChIKey: BRKNGNWLVJGUKI-VXKWHMMOSA-N
• XLogP: 4.29
• TPSA: 125.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile?

The IUPAC name of 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile (CID 157438774) is 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile?

The canonical SMILES for 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile is COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc(-c3c(F)cccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1.

What is the InChIKey of 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile?

The InChIKey is BRKNGNWLVJGUKI-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H27F2N5O3/c1-41-28-7-3-6-24(33)30(28)31-36-11-10-25(37-31)27(40)13-18-8-9-19(29-20(15-34)4-2-5-23(29)32)12-26(18)38-16-21(35)14-22(38)17-39/h2-12,21-22,39H,13-14,16-17,35H2,1H3/t21-,22-/m0/s1.

What are the key properties of 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile?

2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile has a molecular weight of 555.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 157438774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).