N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C24H20F4N8O5 — CID 175677652

About N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 175677652) has the molecular formula C24H20F4N8O5 and a molecular weight of 576.47 g/mol. Its IUPAC name is N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• PubChem CID: 175677652
• Molecular Formula: C24H20F4N8O5
• Molecular Weight: 576.47 g/mol
• Exact Mass: 576.15
• IUPAC Name: N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• SMILES: [N-]=[N+]=NCO[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C24H20F4N8O5/c25-17-18(40-12-33-35-29)15(10-37)41-22(17)36-9-14(7-4-8-30-23(39)24(26,27)28)16-19(31-11-32-20(16)36)34-21(38)13-5-2-1-3-6-13/h1-3,5-6,9,11,15,17-18,22,37H,8,10,12H2,(H,30,39)(H,31,32,34,38)/t15-,17-,18-,22-/m1/s1
• InChIKey: VTOOQUIMJUUZEQ-UVLLPENVSA-N
• XLogP: 2.59
• TPSA: 176.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 175677652) is N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is [N-]=[N+]=NCO[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.

What is the InChIKey of N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The InChIKey is VTOOQUIMJUUZEQ-UVLLPENVSA-N. The full InChI is InChI=1S/C24H20F4N8O5/c25-17-18(40-12-33-35-29)15(10-37)41-22(17)36-9-14(7-4-8-30-23(39)24(26,27)28)16-19(31-11-32-20(16)36)34-21(38)13-5-2-1-3-6-13/h1-3,5-6,9,11,15,17-18,22,37H,8,10,12H2,(H,30,39)(H,31,32,34,38)/t15-,17-,18-,22-/m1/s1.

What are the key properties of N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 576.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,3R,4R,5R)-4-(azidomethoxy)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 175677652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).