(2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide

C16H15F4N7O2 — CID 162552044

About (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 162552044) has the molecular formula C16H15F4N7O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 162552044
• Molecular Formula: C16H15F4N7O2
• Molecular Weight: 413.34 g/mol
• Exact Mass: 413.12
• IUPAC Name: (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: N[C@@](CO)(Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C16H15F4N7O2/c17-10-5-24-12(9-2-4-23-11-8(9)1-3-22-11)26-13(10)27-15(21,7-28)14(29)25-6-16(18,19)20/h1-5,28H,6-7,21H2,(H,22,23)(H,25,29)(H,24,26,27)/t15-/m0/s1
• InChIKey: YMABBFVOHNCZDJ-HNNXBMFYSA-N
• XLogP: 0.90
• TPSA: 141.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.34
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide (CID 162552044) is (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide is N[C@@](CO)(Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is YMABBFVOHNCZDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F4N7O2/c17-10-5-24-12(9-2-4-23-11-8(9)1-3-22-11)26-13(10)27-15(21,7-28)14(29)25-6-16(18,19)20/h1-5,28H,6-7,21H2,(H,22,23)(H,25,29)(H,24,26,27)/t15-/m0/s1.

What are the key properties of (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?

(2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 413.34 g/mol, XLogP of 0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 162552044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).