4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

C26H22F3N7O — CID 118414234

About 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414234) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118414234
• Molecular Formula: C26H22F3N7O
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Fc1ccc(-c2cc3c(N4CCC(c5nc(-c6cccc(OC(F)F)c6)n[nH]5)CC4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C26H22F3N7O/c27-18-6-4-15(5-7-18)21-13-20-24(32-21)30-14-31-25(20)36-10-8-16(9-11-36)22-33-23(35-34-22)17-2-1-3-19(12-17)37-26(28)29/h1-7,12-14,16,26H,8-11H2,(H,30,31,32)(H,33,34,35)
• InChIKey: NJLGGIIYZXZGRH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118414234) is 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is Fc1ccc(-c2cc3c(N4CCC(c5nc(-c6cccc(OC(F)F)c6)n[nH]5)CC4)ncnc3[nH]2)cc1.

What is the InChIKey of 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is NJLGGIIYZXZGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O/c27-18-6-4-15(5-7-18)21-13-20-24(32-21)30-14-31-25(20)36-10-8-16(9-11-36)22-33-23(35-34-22)17-2-1-3-19(12-17)37-26(28)29/h1-7,12-14,16,26H,8-11H2,(H,30,31,32)(H,33,34,35).

What are the key properties of 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 505.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).