[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium

C23H22ClF2N6O4S+ — CID 142493694

IUPAC[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3cnc([ClH+])cn3)C2=O)c(F)c1F
InChIInChI=1S/C23H21ClF2N6O4S/c1-37(35,36)31-15-6-3-2-5-13(15)14-8-9-17(21(26)20(14)25)32-10-4-7-16(22(32)33)29-23(34)30-19-12-27-18(24)11-28-19/h2-3,5-6,8-9,11-12,16,24,31H,4,7,10H2,1H3,(H-,28,29,30,34)/p+1/t16-/m1/s1
InChIKeyOKECMBWVPBNFKO-MRXNPFEDSA-O
MW551.98 g/mol
LogP2.81
Rot. Bonds6

About [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium

[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium (PubChem CID 142493694) has the molecular formula C23H22ClF2N6O4S+ and a molecular weight of 551.98 g/mol. Its IUPAC name is [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium.

Molecular Properties

Compound Name[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium
PubChem CID142493694
Molecular FormulaC23H22ClF2N6O4S+
Molecular Weight551.98 g/mol
Exact Mass551.11
IUPAC Name[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3cnc([ClH+])cn3)C2=O)c(F)c1F
InChIInChI=1S/C23H21ClF2N6O4S/c1-37(35,36)31-15-6-3-2-5-13(15)14-8-9-17(21(26)20(14)25)32-10-4-7-16(22(32)33)29-23(34)30-19-12-27-18(24)11-28-19/h2-3,5-6,8-9,11-12,16,24,31H,4,7,10H2,1H3,(H-,28,29,30,34)/p+1/t16-/m1/s1
InChIKeyOKECMBWVPBNFKO-MRXNPFEDSA-O
XLogP2.81
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.98
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium with MolForge

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Related Compounds

US11124494, Example 6
CID 156159233
US10717708, Example 184
CID 129226717
US10676431, Example 130
CID 139455053
US11186544, Example 258
CID 142493665
US10717708, Example 145
CID 146520329
US10676431, Example 23
CID 139454852
US10676431, Example 15
CID 139454890
US10676431, Example 63
CID 139454897
US10676431, Example 13
CID 139454941
US10676431, Example 17
CID 139455019
US10676431, Example 18
CID 139455021
US11124494, Example 26
CID 142493570

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium?
The IUPAC name of [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium (CID 142493694) is [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium.
What is the SMILES notation for [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium?
The canonical SMILES for [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3cnc([ClH+])cn3)C2=O)c(F)c1F.
What is the InChIKey of [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium?
The InChIKey is OKECMBWVPBNFKO-MRXNPFEDSA-O. The full InChI is InChI=1S/C23H21ClF2N6O4S/c1-37(35,36)31-15-6-3-2-5-13(15)14-8-9-17(21(26)20(14)25)32-10-4-7-16(22(32)33)29-23(34)30-19-12-27-18(24)11-28-19/h2-3,5-6,8-9,11-12,16,24,31H,4,7,10H2,1H3,(H-,28,29,30,34)/p+1/t16-/m1/s1.
What are the key properties of [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium?
[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium has a molecular weight of 551.98 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium is sourced from PubChem (CID 142493694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).