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

C29H31FN6O4S — CID 175366962

IUPAC[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
SMILESCC1(OC(N)=O)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C29H31FN6O4S/c1-29(40-28(31)39)9-13-36(14-10-29)25-17-33-26(18-32-25)41-22-4-2-3-20(16-22)34-27(38)19-5-6-24(23(30)15-19)35-11-7-21(37)8-12-35/h2-6,15-18H,7-14H2,1H3,(H2,31,39)(H,34,38)
InChIKeyFAXGMWHCMBEXRG-UHFFFAOYSA-N
MW578.67 g/mol
LogP4.64
Rot. Bonds7

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

[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate (PubChem CID 175366962) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
PubChem CID175366962
Molecular FormulaC29H31FN6O4S
Molecular Weight578.67 g/mol
Exact Mass578.21
IUPAC Name[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
SMILESCC1(OC(N)=O)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)CC1
InChIInChI=1S/C29H31FN6O4S/c1-29(40-28(31)39)9-13-36(14-10-29)25-17-33-26(18-32-25)41-22-4-2-3-20(16-22)34-27(38)19-5-6-24(23(30)15-19)35-11-7-21(37)8-12-35/h2-6,15-18H,7-14H2,1H3,(H2,31,39)(H,34,38)
InChIKeyFAXGMWHCMBEXRG-UHFFFAOYSA-N
XLogP4.64
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [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 [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate (CID 175366962) is [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 [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 [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate is CC1(OC(N)=O)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(=O)CC5)c(F)c4)c3)cn2)CC1.
What is the InChIKey of [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate?
The InChIKey is FAXGMWHCMBEXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c1-29(40-28(31)39)9-13-36(14-10-29)25-17-33-26(18-32-25)41-22-4-2-3-20(16-22)34-27(38)19-5-6-24(23(30)15-19)35-11-7-21(37)8-12-35/h2-6,15-18H,7-14H2,1H3,(H2,31,39)(H,34,38).
What are the key properties of [1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate?
[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 578.67 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 175366962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).