(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one

C19H23ClN6O3S — CID 54671087

IUPAC(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)cn1
InChIInChI=1S/C19H23ClN6O3S/c1-30(28,29)18-3-2-13(10-23-18)24-15-6-9-26(19(15)27)14-4-7-25(8-5-14)17-12-21-16(20)11-22-17/h2-3,10-12,14-15,24H,4-9H2,1H3/t15-/m0/s1
InChIKeyYEFDYNMKYXFCNL-HNNXBMFYSA-N
MW450.95 g/mol
LogP1.61
Rot. Bonds5

About (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one

(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one (PubChem CID 54671087) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one
PubChem CID54671087
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)cn1
InChIInChI=1S/C19H23ClN6O3S/c1-30(28,29)18-3-2-13(10-23-18)24-15-6-9-26(19(15)27)14-4-7-25(8-5-14)17-12-21-16(20)11-22-17/h2-3,10-12,14-15,24H,4-9H2,1H3/t15-/m0/s1
InChIKeyYEFDYNMKYXFCNL-HNNXBMFYSA-N
XLogP1.61
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one (CID 54671087) is (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one is CS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4cnc(Cl)cn4)CC3)C2=O)cn1.
What is the InChIKey of (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one?
The InChIKey is YEFDYNMKYXFCNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-30(28,29)18-3-2-13(10-23-18)24-15-6-9-26(19(15)27)14-4-7-25(8-5-14)17-12-21-16(20)11-22-17/h2-3,10-12,14-15,24H,4-9H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one?
(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one has a molecular weight of 450.95 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one is sourced from PubChem (CID 54671087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).