ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate

C26H28FN7O4S — CID 118704734

IUPACethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28FN7O4S/c1-2-38-26(35)33-39(36,37)34-10-7-18(8-11-34)22-13-21-20(6-9-29-25(21)32-22)23-15-28-16-24(31-23)30-14-17-4-3-5-19(27)12-17/h3-6,9,12-13,15-16,18H,2,7-8,10-11,14H2,1H3,(H,29,32)(H,30,31)(H,33,35)
InChIKeyKDMBBYQFYGCNGZ-UHFFFAOYSA-N
MW553.62 g/mol
LogP3.94
Rot. Bonds8

About ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate

ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate (PubChem CID 118704734) has the molecular formula C26H28FN7O4S and a molecular weight of 553.62 g/mol. Its IUPAC name is ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
PubChem CID118704734
Molecular FormulaC26H28FN7O4S
Molecular Weight553.62 g/mol
Exact Mass553.19
IUPAC Nameethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28FN7O4S/c1-2-38-26(35)33-39(36,37)34-10-7-18(8-11-34)22-13-21-20(6-9-29-25(21)32-22)23-15-28-16-24(31-23)30-14-17-4-3-5-19(27)12-17/h3-6,9,12-13,15-16,18H,2,7-8,10-11,14H2,1H3,(H,29,32)(H,30,31)(H,33,35)
InChIKeyKDMBBYQFYGCNGZ-UHFFFAOYSA-N
XLogP3.94
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate (CID 118704734) is ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
The InChIKey is KDMBBYQFYGCNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4S/c1-2-38-26(35)33-39(36,37)34-10-7-18(8-11-34)22-13-21-20(6-9-29-25(21)32-22)23-15-28-16-24(31-23)30-14-17-4-3-5-19(27)12-17/h3-6,9,12-13,15-16,18H,2,7-8,10-11,14H2,1H3,(H,29,32)(H,30,31)(H,33,35).
What are the key properties of ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate?
ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate has a molecular weight of 553.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 118704734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).