tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate

C28H30FN5O4S — CID 90326452

IUPACtert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1
InChIInChI=1S/C28H30FN5O4S/c1-28(2,3)38-27(35)32-19-11-14-34(15-12-19)39(36,37)25-7-5-4-6-20(25)18-8-9-21(22(29)16-18)24-17-31-26-23(33-24)10-13-30-26/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35)
InChIKeyKKYRCKBUXUSKMD-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 90326452) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID90326452
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Nametert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1
InChIInChI=1S/C28H30FN5O4S/c1-28(2,3)38-27(35)32-19-11-14-34(15-12-19)39(36,37)25-7-5-4-6-20(25)18-8-9-21(22(29)16-18)24-17-31-26-23(33-24)10-13-30-26/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35)
InChIKeyKKYRCKBUXUSKMD-UHFFFAOYSA-N
XLogP5.11
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate (CID 90326452) is tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4[nH]ccc4n3)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is KKYRCKBUXUSKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-28(2,3)38-27(35)32-19-11-14-34(15-12-19)39(36,37)25-7-5-4-6-20(25)18-8-9-21(22(29)16-18)24-17-31-26-23(33-24)10-13-30-26/h4-10,13,16-17,19H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35).
What are the key properties of tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 551.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 90326452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).