4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde

C25H25F3N10OS — CID 157239965

About 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde

4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde (PubChem CID 157239965) has the molecular formula C25H25F3N10OS and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157239965
• Molecular Formula: C25H25F3N10OS
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.19
• IUPAC Name: 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde
• SMILES: O=CC(F)(F)F.c1cnc(Cc2nc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)n[nH]2)nc1
• InChI: InChI=1S/C23H24N10S.C2HF3O/c1-7-24-19(25-8-1)10-20-30-23(32-31-20)34-13-15-2-4-17(5-3-15)33-12-16(11-29-33)21-18-6-9-26-22(18)28-14-27-21;3-2(4,5)1-6/h1,6-9,11-12,14-15,17H,2-5,10,13H2,(H,26,27,28)(H,30,31,32);1H
• InChIKey: AVCBHZUJBYSNGF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 143.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde (CID 157239965) is 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.c1cnc(Cc2nc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)n[nH]2)nc1.

What is the InChIKey of 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The InChIKey is AVCBHZUJBYSNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10S.C2HF3O/c1-7-24-19(25-8-1)10-20-30-23(32-31-20)34-13-15-2-4-17(5-3-15)33-12-16(11-29-33)21-18-6-9-26-22(18)28-14-27-21;3-2(4,5)1-6/h1,6-9,11-12,14-15,17H,2-5,10,13H2,(H,26,27,28)(H,30,31,32);1H.

What are the key properties of 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 570.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[5-(pyrimidin-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157239965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).