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

C33H39FN6O4S — CID 167308490

IUPACtert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C33H39FN6O4S/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/h5-9,18-21H,10-17H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyGZKRNQYWSIIIFD-UHFFFAOYSA-N
MW634.78 g/mol
LogP6.07
Rot. Bonds7

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

tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 167308490) has the molecular formula C33H39FN6O4S and a molecular weight of 634.78 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-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID167308490
Molecular FormulaC33H39FN6O4S
Molecular Weight634.78 g/mol
Exact Mass634.27
IUPAC Nametert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C33H39FN6O4S/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/h5-9,18-21H,10-17H2,1-4H3,(H,37,42)(H,38,43)
InChIKeyGZKRNQYWSIIIFD-UHFFFAOYSA-N
XLogP6.07
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate with MolForge

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Related Compounds

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide
CID 166463273
N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide
CID 167308498
tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 167308524
tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 167308712
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
tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 172843928
CID 174033761
CID 174033761
[1-[5-[3-[[3-Fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methyl-4-pyridinyl]carbamic acid
CID 174232851
5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylic acid
CID 175366913
methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-2,3-dihydropyridin-4-ylidene]-2H-pyridine-2-carboxylate
CID 175366945
[1-[5-[3-[[3-Fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
CID 175366962
N-(3-Fluoro-4-methylphenyl)-1-[3-(phenylsulfanyl)pyrazin-2-YL]piperidine-3-carboxamide
CID 46392360

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-methylpiperidin-4-yl]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-methylpiperidin-4-yl]carbamate (CID 167308490) is tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]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-methylpiperidin-4-yl]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-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)CC1.
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-methylpiperidin-4-yl]carbamate?
The InChIKey is GZKRNQYWSIIIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4S/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/h5-9,18-21H,10-17H2,1-4H3,(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-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 634.78 g/mol, XLogP of 6.07, 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-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 167308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).