2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate

C24H28FN5O5S — CID 90419899

About 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate

2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate (PubChem CID 90419899) has the molecular formula C24H28FN5O5S and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
• PubChem CID: 90419899
• Molecular Formula: C24H28FN5O5S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)NC(=O)OCCN(C)C)CC3)cc12
• InChI: InChI=1S/C24H28FN5O5S/c1-29(2)12-13-35-24(31)28-36(32,33)30-10-7-16(8-11-30)21-15-20-18(6-9-26-23(20)27-21)19-14-17(25)4-5-22(19)34-3/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,26,27)(H,28,31)
• InChIKey: OGQXPAPAJWBQMQ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

The IUPAC name of 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate (CID 90419899) is 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate.

What is the SMILES notation for 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

The canonical SMILES for 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)NC(=O)OCCN(C)C)CC3)cc12.

What is the InChIKey of 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

The InChIKey is OGQXPAPAJWBQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5S/c1-29(2)12-13-35-24(31)28-36(32,33)30-10-7-16(8-11-30)21-15-20-18(6-9-26-23(20)27-21)19-14-17(25)4-5-22(19)34-3/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,26,27)(H,28,31).

What are the key properties of 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?

2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate has a molecular weight of 517.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 90419899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).