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

C26H30FN5O5S — CID 90419557

About 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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 90419557) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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: 90419557
• Molecular Formula: C26H30FN5O5S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2-pyrrolidin-1-ylethyl 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)OCCN4CCCC4)CC3)cc12
• InChI: InChI=1S/C26H30FN5O5S/c1-36-24-5-4-19(27)16-21(24)20-6-9-28-25-22(20)17-23(29-25)18-7-12-32(13-8-18)38(34,35)30-26(33)37-15-14-31-10-2-3-11-31/h4-7,9,16-17H,2-3,8,10-15H2,1H3,(H,28,29)(H,30,33)
• InChIKey: LXGFVROSNYCGNO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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 90419557) is 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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)OCCN4CCCC4)CC3)cc12.

What is the InChIKey of 2-pyrrolidin-1-ylethyl 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 LXGFVROSNYCGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-36-24-5-4-19(27)16-21(24)20-6-9-28-25-22(20)17-23(29-25)18-7-12-32(13-8-18)38(34,35)30-26(33)37-15-14-31-10-2-3-11-31/h4-7,9,16-17H,2-3,8,10-15H2,1H3,(H,28,29)(H,30,33).

What are the key properties of 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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 543.62 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl 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 90419557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).