N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide

C20H18F3N9O3 — CID 121331854

About N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide

N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (PubChem CID 121331854) has the molecular formula C20H18F3N9O3 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
• PubChem CID: 121331854
• Molecular Formula: C20H18F3N9O3
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide
• SMILES: CC(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cnc(N)nc21
• InChI: InChI=1S/C20H18F3N9O3/c1-10(9-33)32-6-14(13-5-26-19(24)28-18(13)32)17(35)11-2-12(4-25-3-11)27-16(34)8-31-7-15(29-30-31)20(21,22)23/h2-7,10,33H,8-9H2,1H3,(H,27,34)(H2,24,26,28)
• InChIKey: ZJTLRNBAYGKILS-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 166.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?

The IUPAC name of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide (CID 121331854) is N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide.

What is the SMILES notation for N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?

The canonical SMILES for N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is CC(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)nn3)c2)c2cnc(N)nc21.

What is the InChIKey of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?

The InChIKey is ZJTLRNBAYGKILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9O3/c1-10(9-33)32-6-14(13-5-26-19(24)28-18(13)32)17(35)11-2-12(4-25-3-11)27-16(34)8-31-7-15(29-30-31)20(21,22)23/h2-7,10,33H,8-9H2,1H3,(H,27,34)(H2,24,26,28).

What are the key properties of N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide?

N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide has a molecular weight of 489.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 121331854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).