(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'}

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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).