(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one

C23H30FN5O3S — CID 54670243

IUPAC(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCCc1cnc(N2CCC(N3CC[C@H](Nc4cc(C)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C23H30FN5O3S/c1-4-16-13-25-23(26-14-16)28-8-5-17(6-9-28)29-10-7-19(22(29)30)27-20-11-15(2)21(12-18(20)24)33(3,31)32/h11-14,17,19,27H,4-10H2,1-3H3/t19-/m0/s1
InChIKeySYMBIBDFSJDBKO-IBGZPJMESA-N
MW475.59 g/mol
LogP2.57
Rot. Bonds6

About (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one

(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one (PubChem CID 54670243) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
PubChem CID54670243
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCCc1cnc(N2CCC(N3CC[C@H](Nc4cc(C)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C23H30FN5O3S/c1-4-16-13-25-23(26-14-16)28-8-5-17(6-9-28)29-10-7-19(22(29)30)27-20-11-15(2)21(12-18(20)24)33(3,31)32/h11-14,17,19,27H,4-10H2,1-3H3/t19-/m0/s1
InChIKeySYMBIBDFSJDBKO-IBGZPJMESA-N
XLogP2.57
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one (CID 54670243) is (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one is CCc1cnc(N2CCC(N3CC[C@H](Nc4cc(C)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1.
What is the InChIKey of (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
The InChIKey is SYMBIBDFSJDBKO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-4-16-13-25-23(26-14-16)28-8-5-17(6-9-28)29-10-7-19(22(29)30)27-20-11-15(2)21(12-18(20)24)33(3,31)32/h11-14,17,19,27H,4-10H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one?
(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one has a molecular weight of 475.59 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one is sourced from PubChem (CID 54670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).