tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate

C26H34F2N6O3 — CID 71276239

IUPACtert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)cn1)C1CCNCC1
InChIInChI=1S/C26H34F2N6O3/c1-26(2,3)37-25(36)32-22-15-34(14-19(22)18-11-16(27)5-6-20(18)28)23-13-30-21(12-31-23)24(35)33(4)17-7-9-29-10-8-17/h5-6,11-13,17,19,22,29H,7-10,14-15H2,1-4H3,(H,32,36)/t19-,22+/m1/s1
InChIKeyUILJHLSJRDIRAH-KNQAVFIVSA-N
MW516.59 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 71276239) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID71276239
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Nametert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)cn1)C1CCNCC1
InChIInChI=1S/C26H34F2N6O3/c1-26(2,3)37-25(36)32-22-15-34(14-19(22)18-11-16(27)5-6-20(18)28)23-13-30-21(12-31-23)24(35)33(4)17-7-9-29-10-8-17/h5-6,11-13,17,19,22,29H,7-10,14-15H2,1-4H3,(H,32,36)/t19-,22+/m1/s1
InChIKeyUILJHLSJRDIRAH-KNQAVFIVSA-N
XLogP3.08
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate (CID 71276239) is tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate is CN(C(=O)c1cnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)cn1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is UILJHLSJRDIRAH-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-26(2,3)37-25(36)32-22-15-34(14-19(22)18-11-16(27)5-6-20(18)28)23-13-30-21(12-31-23)24(35)33(4)17-7-9-29-10-8-17/h5-6,11-13,17,19,22,29H,7-10,14-15H2,1-4H3,(H,32,36)/t19-,22+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 516.59 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[methyl(piperidin-4-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71276239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).