tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate

C33H35FN6O4S — CID 172514095

IUPACtert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)C=C1
InChIInChI=1S/C33H35FN6O4S/c1-32(2,3)44-31(43)38-33(4)12-16-40(17-13-33)28-20-36-29(21-35-28)45-25-7-5-6-23(19-25)37-30(42)22-8-9-27(26(34)18-22)39-14-10-24(41)11-15-39/h5-9,12-13,16-21H,10-11,14-15H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyVLMBCNDMHJNARS-UHFFFAOYSA-N
MW630.75 g/mol
LogP6.32
Rot. Bonds7

About tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate

tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate (PubChem CID 172514095) has the molecular formula C33H35FN6O4S and a molecular weight of 630.75 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate
PubChem CID172514095
Molecular FormulaC33H35FN6O4S
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Nametert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)C=C1
InChIInChI=1S/C33H35FN6O4S/c1-32(2,3)44-31(43)38-33(4)12-16-40(17-13-33)28-20-36-29(21-35-28)45-25-7-5-6-23(19-25)37-30(42)22-8-9-27(26(34)18-22)39-14-10-24(41)11-15-39/h5-9,12-13,16-21H,10-11,14-15H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyVLMBCNDMHJNARS-UHFFFAOYSA-N
XLogP6.32
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate (CID 172514095) is tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate is CC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)C=C1.
What is the InChIKey of tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate?
The InChIKey is VLMBCNDMHJNARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4S/c1-32(2,3)44-31(43)38-33(4)12-16-40(17-13-33)28-20-36-29(21-35-28)45-25-7-5-6-23(19-25)37-30(42)22-8-9-27(26(34)18-22)39-14-10-24(41)11-15-39/h5-9,12-13,16-21H,10-11,14-15H2,1-4H3,(H,37,42)(H,38,43).
What are the key properties of tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate?
tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate has a molecular weight of 630.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamate is sourced from PubChem (CID 172514095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).