(2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid

C19H16FN7O4 — CID 142463048

About (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 142463048) has the molecular formula C19H16FN7O4 and a molecular weight of 425.38 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 142463048
• Molecular Formula: C19H16FN7O4
• Molecular Weight: 425.38 g/mol
• Exact Mass: 425.12
• IUPAC Name: (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21)C(=O)O
• InChI: InChI=1S/C19H16FN7O4/c20-9-3-11-12(6-23-17(11)22-5-9)16-10-1-2-27(18(10)25-8-24-16)7-15(29)26-13(19(30)31)4-14(21)28/h1-3,5-6,8,13H,4,7H2,(H2,21,28)(H,22,23)(H,26,29)(H,30,31)/t13-/m0/s1
• InChIKey: IVJXWVMBZBJOKM-ZDUSSCGKSA-N
• XLogP: 0.56
• TPSA: 168.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.38
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid (CID 142463048) is (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is IVJXWVMBZBJOKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16FN7O4/c20-9-3-11-12(6-23-17(11)22-5-9)16-10-1-2-27(18(10)25-8-24-16)7-15(29)26-13(19(30)31)4-14(21)28/h1-3,5-6,8,13H,4,7H2,(H2,21,28)(H,22,23)(H,26,29)(H,30,31)/t13-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 425.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142463048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).