5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one

C22H23FN6O2 — CID 139208114

About 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one

5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one (PubChem CID 139208114) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one.

Molecular Properties

• Compound Name: 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one
• PubChem CID: 139208114
• Molecular Formula: C22H23FN6O2
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.19
• IUPAC Name: 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC4NNC(=O)N4)CC3)cc12
• InChI: InChI=1S/C22H23FN6O2/c1-31-19-3-2-14(23)10-16(19)15-4-7-24-21-17(15)11-18(25-21)13-5-8-29(9-6-13)12-20-26-22(30)28-27-20/h2-5,7,10-11,20,27H,6,8-9,12H2,1H3,(H,24,25)(H2,26,28,30)
• InChIKey: PJSFCTAZCMMPOG-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one?

The IUPAC name of 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one (CID 139208114) is 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one.

What is the SMILES notation for 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one?

The canonical SMILES for 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC4NNC(=O)N4)CC3)cc12.

What is the InChIKey of 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one?

The InChIKey is PJSFCTAZCMMPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-31-19-3-2-14(23)10-16(19)15-4-7-24-21-17(15)11-18(25-21)13-5-8-29(9-6-13)12-20-26-22(30)28-27-20/h2-5,7,10-11,20,27H,6,8-9,12H2,1H3,(H,24,25)(H2,26,28,30).

What are the key properties of 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one?

5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one has a molecular weight of 422.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).