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

C22H20F3N7O4 — CID 90683750

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

N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 90683750) has the molecular formula C22H20F3N7O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 90683750
• Molecular Formula: C22H20F3N7O4
• Molecular Weight: 503.44 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21
• InChI: InChI=1S/C22H20F3N7O4/c1-21(10-33,11-34)32-8-16(15-7-27-12-28-20(15)32)19(36)13-4-14(6-26-5-13)29-18(35)9-31-3-2-17(30-31)22(23,24)25/h2-8,12,33-34H,9-11H2,1H3,(H,29,35)
• InChIKey: RDIFQGKLWUIGLX-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 148.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 90683750) is N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

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

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

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

The InChIKey is RDIFQGKLWUIGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O4/c1-21(10-33,11-34)32-8-16(15-7-27-12-28-20(15)32)19(36)13-4-14(6-26-5-13)29-18(35)9-31-3-2-17(30-31)22(23,24)25/h2-8,12,33-34H,9-11H2,1H3,(H,29,35).

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

N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 503.44 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 90683750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).