5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

C22H23ClFN5O3S — CID 54671180

IUPAC5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4ncc(Cl)cc4C#N)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H23ClFN5O3S/c1-33(31,32)17-2-3-19(18(24)11-17)27-20-6-9-29(22(20)30)16-4-7-28(8-5-16)21-14(12-25)10-15(23)13-26-21/h2-3,10-11,13,16,20,27H,4-9H2,1H3/t20-/m0/s1
InChIKeySGIZRUHAHCBOSZ-FQEVSTJZSA-N
MW491.98 g/mol
LogP2.83
Rot. Bonds5

About 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 54671180) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID54671180
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC Name5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4ncc(Cl)cc4C#N)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H23ClFN5O3S/c1-33(31,32)17-2-3-19(18(24)11-17)27-20-6-9-29(22(20)30)16-4-7-28(8-5-16)21-14(12-25)10-15(23)13-26-21/h2-3,10-11,13,16,20,27H,4-9H2,1H3/t20-/m0/s1
InChIKeySGIZRUHAHCBOSZ-FQEVSTJZSA-N
XLogP2.83
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 54671180) is 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4ncc(Cl)cc4C#N)CC3)C2=O)c(F)c1.
What is the InChIKey of 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SGIZRUHAHCBOSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-33(31,32)17-2-3-19(18(24)11-17)27-20-6-9-29(22(20)30)16-4-7-28(8-5-16)21-14(12-25)10-15(23)13-26-21/h2-3,10-11,13,16,20,27H,4-9H2,1H3/t20-/m0/s1.
What are the key properties of 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 491.98 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 54671180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).