N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C22H20F3N7O2 — CID 121331851

About N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 121331851) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 121331851
• Molecular Formula: C22H20F3N7O2
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.16
• IUPAC Name: N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21
• InChI: InChI=1S/C22H20F3N7O2/c1-21(2,3)32-10-16(15-9-27-12-28-20(15)32)19(34)13-6-14(8-26-7-13)29-18(33)11-31-5-4-17(30-31)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,29,33)
• InChIKey: HHKDLBKECJIAOO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 121331851) is N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21.

What is the InChIKey of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is HHKDLBKECJIAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-21(2,3)32-10-16(15-9-27-12-28-20(15)32)19(34)13-6-14(8-26-7-13)29-18(33)11-31-5-4-17(30-31)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,29,33).

What are the key properties of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 471.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 121331851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).