(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

C23H24ClFN4O3S — CID 157445375

IUPAC(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cc(Cl)cnc1N1CCC(N2CC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C23H24ClFN4O3S/c1-26-21-12-17(24)14-27-22(21)28-8-6-18(7-9-28)29-10-5-16(23(29)30)11-15-3-4-19(13-20(15)25)33(2,31)32/h3-4,12-14,16,18H,5-11H2,2H3/t16-/m1/s1
InChIKeyBSDRBDAHHPQFTI-MRXNPFEDSA-N
MW490.99 g/mol
LogP3.89
Rot. Bonds5

About (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (PubChem CID 157445375) has the molecular formula C23H24ClFN4O3S and a molecular weight of 490.99 g/mol. Its IUPAC name is (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
PubChem CID157445375
Molecular FormulaC23H24ClFN4O3S
Molecular Weight490.99 g/mol
Exact Mass490.12
IUPAC Name(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1cc(Cl)cnc1N1CCC(N2CC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C23H24ClFN4O3S/c1-26-21-12-17(24)14-27-22(21)28-8-6-18(7-9-28)29-10-5-16(23(29)30)11-15-3-4-19(13-20(15)25)33(2,31)32/h3-4,12-14,16,18H,5-11H2,2H3/t16-/m1/s1
InChIKeyBSDRBDAHHPQFTI-MRXNPFEDSA-N
XLogP3.89
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 159400655
(3S)-1-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 160824445
(3S)-1-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 160916154
5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 54671180
1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 77426616
(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 158454164
(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]piperidin-2-one
CID 160656139
1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 67469940
(3R)-3-[(4-cyclopropylsulfonyl-2-fluorophenyl)methyl]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 146925053
5-chloro-6-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 54670712
1-[(2-fluoro-4-methylsulfonylphenyl)methyl]-3-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 71572230
(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 157349251

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (CID 157445375) is (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is [C-]#[N+]c1cc(Cl)cnc1N1CCC(N2CC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1.
What is the InChIKey of (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is BSDRBDAHHPQFTI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S/c1-26-21-12-17(24)14-27-22(21)28-8-6-18(7-9-28)29-10-5-16(23(29)30)11-15-3-4-19(13-20(15)25)33(2,31)32/h3-4,12-14,16,18H,5-11H2,2H3/t16-/m1/s1.
What are the key properties of (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 490.99 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 157445375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).