N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C24H18F3N7O2 — CID 70817901

About N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 70817901) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 70817901
• Molecular Formula: C24H18F3N7O2
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)c2)c2cncnc21
• InChI: InChI=1S/C24H18F3N7O2/c1-13(2)34-11-19(18-10-29-12-30-21(18)34)20(35)15-7-17(9-28-8-15)31-22(36)14-3-5-16(6-4-14)23(32-33-23)24(25,26)27/h3-13H,1-2H3,(H,31,36)
• InChIKey: YKRROKFZSVLMGE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 70817901) is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)c2)c2cncnc21.

What is the InChIKey of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is YKRROKFZSVLMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2/c1-13(2)34-11-19(18-10-29-12-30-21(18)34)20(35)15-7-17(9-28-8-15)31-22(36)14-3-5-16(6-4-14)23(32-33-23)24(25,26)27/h3-13H,1-2H3,(H,31,36).

What are the key properties of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 493.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 70817901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).