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

C26H24F2N8O2 — CID 118413824

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

4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413824) has the molecular formula C26H24F2N8O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413824
• Molecular Formula: C26H24F2N8O2
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cc(-c2cc3c(N4CCC(c5nc(-c6cccc(OC(F)F)c6)n[nH]5)CC4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C26H24F2N8O2/c1-37-21-12-16(5-8-29-21)20-13-19-24(32-20)30-14-31-25(19)36-9-6-15(7-10-36)22-33-23(35-34-22)17-3-2-4-18(11-17)38-26(27)28/h2-5,8,11-15,26H,6-7,9-10H2,1H3,(H,30,31,32)(H,33,34,35)
• InChIKey: WRVXBVBOWVUIHB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 117.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413824) is 4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2cc3c(N4CCC(c5nc(-c6cccc(OC(F)F)c6)n[nH]5)CC4)ncnc3[nH]2)ccn1.

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

The InChIKey is WRVXBVBOWVUIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O2/c1-37-21-12-16(5-8-29-21)20-13-19-24(32-20)30-14-31-25(19)36-9-6-15(7-10-36)22-33-23(35-34-22)17-3-2-4-18(11-17)38-26(27)28/h2-5,8,11-15,26H,6-7,9-10H2,1H3,(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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 518.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).