1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

C24H23ClFN5O5S — CID 142493678

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@H](NC(=O)Nc3ncc(Cl)cc3F)C2=O)cc1
InChIInChI=1S/C24H23ClFN5O5S/c1-37(35,36)30-20-5-3-2-4-18(20)14-6-8-16(9-7-14)31-13-17(32)11-21(23(31)33)28-24(34)29-22-19(26)10-15(25)12-27-22/h2-10,12,17,21,30,32H,11,13H2,1H3,(H2,27,28,29,34)/t17-,21+/m1/s1
InChIKeyOKOCQRZIVFODHL-UTKZUKDTSA-N
MW548.00 g/mol
LogP3.20
Rot. Bonds6

About 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493678) has the molecular formula C24H23ClFN5O5S and a molecular weight of 548.00 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493678
Molecular FormulaC24H23ClFN5O5S
Molecular Weight548.00 g/mol
Exact Mass547.11
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@H](NC(=O)Nc3ncc(Cl)cc3F)C2=O)cc1
InChIInChI=1S/C24H23ClFN5O5S/c1-37(35,36)30-20-5-3-2-4-18(20)14-6-8-16(9-7-14)31-13-17(32)11-21(23(31)33)28-24(34)29-22-19(26)10-15(25)12-27-22/h2-10,12,17,21,30,32H,11,13H2,1H3,(H2,27,28,29,34)/t17-,21+/m1/s1
InChIKeyOKOCQRZIVFODHL-UTKZUKDTSA-N
XLogP3.20
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.00
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-5-fluoro-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 142493605
1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454856
1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155055732
1-[(3R)-1-[3-fluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-(5-methoxypyrazin-2-yl)urea
CID 142493699
N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
CID 160803006
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 129227154
[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium
CID 142493694
1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139455080
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]phenyl]methanesulfonamide
CID 90313538
1-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-(2-methoxyphenyl)urea
CID 97352613

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 142493678) is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@H](NC(=O)Nc3ncc(Cl)cc3F)C2=O)cc1.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is OKOCQRZIVFODHL-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H23ClFN5O5S/c1-37(35,36)30-20-5-3-2-4-18(20)14-6-8-16(9-7-14)31-13-17(32)11-21(23(31)33)28-24(34)29-22-19(26)10-15(25)12-27-22/h2-10,12,17,21,30,32H,11,13H2,1H3,(H2,27,28,29,34)/t17-,21+/m1/s1.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 548.00 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3S,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).