4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C26H31FN6O4S — CID 139208129

About 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139208129) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 139208129
• Molecular Formula: C26H31FN6O4S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CS(=O)(=O)N1CCN(CCNC(=O)N2CC=C(c3cc4c(-c5cc(F)ccc5O)ccnc4[nH]3)CC2)CC1
• InChI: InChI=1S/C26H31FN6O4S/c1-38(36,37)33-14-12-31(13-15-33)11-8-29-26(35)32-9-5-18(6-10-32)23-17-22-20(4-7-28-25(22)30-23)21-16-19(27)2-3-24(21)34/h2-5,7,16-17,34H,6,8-15H2,1H3,(H,28,30)(H,29,35)
• InChIKey: JJCVXMOJCVQUQD-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 121.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139208129) is 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CS(=O)(=O)N1CCN(CCNC(=O)N2CC=C(c3cc4c(-c5cc(F)ccc5O)ccnc4[nH]3)CC2)CC1.

What is the InChIKey of 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is JJCVXMOJCVQUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-38(36,37)33-14-12-31(13-15-33)11-8-29-26(35)32-9-5-18(6-10-32)23-17-22-20(4-7-28-25(22)30-23)21-16-19(27)2-3-24(21)34/h2-5,7,16-17,34H,6,8-15H2,1H3,(H,28,30)(H,29,35).

What are the key properties of 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139208129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).