1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea

C24H25FN6O5S — CID 142493699

IUPAC1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea
SMILESCOc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3)C2=O)cn1
InChIInChI=1S/C24H25FN6O5S/c1-36-22-14-26-21(13-27-22)29-24(33)28-20-8-5-11-31(23(20)32)15-9-10-16(18(25)12-15)17-6-3-4-7-19(17)30-37(2,34)35/h3-4,6-7,9-10,12-14,20,30H,5,8,11H2,1-2H3,(H2,26,28,29,33)/t20-/m1/s1
InChIKeyFKLXTIXLAZHBSP-HXUWFJFHSA-N
MW528.57 g/mol
LogP2.98
Rot. Bonds7

About 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea

1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea (PubChem CID 142493699) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea
PubChem CID142493699
Molecular FormulaC24H25FN6O5S
Molecular Weight528.57 g/mol
Exact Mass528.16
IUPAC Name1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea
SMILESCOc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3)C2=O)cn1
InChIInChI=1S/C24H25FN6O5S/c1-36-22-14-26-21(13-27-22)29-24(33)28-20-8-5-11-31(23(20)32)15-9-10-16(18(25)12-15)17-6-3-4-7-19(17)30-37(2,34)35/h3-4,6-7,9-10,12-14,20,30H,5,8,11H2,1-2H3,(H2,26,28,29,33)/t20-/m1/s1
InChIKeyFKLXTIXLAZHBSP-HXUWFJFHSA-N
XLogP2.98
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea?
The IUPAC name of 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea (CID 142493699) is 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea.
What is the SMILES notation for 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea?
The canonical SMILES for 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea is COc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3)C2=O)cn1.
What is the InChIKey of 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea?
The InChIKey is FKLXTIXLAZHBSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-36-22-14-26-21(13-27-22)29-24(33)28-20-8-5-11-31(23(20)32)15-9-10-16(18(25)12-15)17-6-3-4-7-19(17)30-37(2,34)35/h3-4,6-7,9-10,12-14,20,30H,5,8,11H2,1-2H3,(H2,26,28,29,33)/t20-/m1/s1.
What are the key properties of 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea?
1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea has a molecular weight of 528.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea is sourced from PubChem (CID 142493699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).