1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea

C23H19ClF3N5O4S — CID 139454852

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ncccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C23H19ClF3N5O4S/c1-37(35,36)31-21-14(3-2-9-28-21)13-5-7-18(20(27)19(13)26)32-10-8-17(22(32)33)30-23(34)29-16-6-4-12(24)11-15(16)25/h2-7,9,11,17H,8,10H2,1H3,(H,28,31)(H2,29,30,34)/t17-/m1/s1
InChIKeyVYNPXRKBIYMHEU-QGZVFWFLSA-N
MW553.95 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454852) has the molecular formula C23H19ClF3N5O4S and a molecular weight of 553.95 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454852
Molecular FormulaC23H19ClF3N5O4S
Molecular Weight553.95 g/mol
Exact Mass553.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ncccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C23H19ClF3N5O4S/c1-37(35,36)31-21-14(3-2-9-28-21)13-5-7-18(20(27)19(13)26)32-10-8-17(22(32)33)30-23(34)29-16-6-4-12(24)11-15(16)25/h2-7,9,11,17H,8,10H2,1H3,(H,28,31)(H2,29,30,34)/t17-/m1/s1
InChIKeyVYNPXRKBIYMHEU-QGZVFWFLSA-N
XLogP4.12
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.95
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454852) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea is CS(=O)(=O)Nc1ncccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is VYNPXRKBIYMHEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19ClF3N5O4S/c1-37(35,36)31-21-14(3-2-9-28-21)13-5-7-18(20(27)19(13)26)32-10-8-17(22(32)33)30-23(34)29-16-6-4-12(24)11-15(16)25/h2-7,9,11,17H,8,10H2,1H3,(H,28,31)(H2,29,30,34)/t17-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 553.95 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)-3-pyridinyl]phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).