(3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C21H24N4O4S — CID 51720889

IUPAC(3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C21H24N4O4S/c26-20-12-17(21(27)23-14-16-4-3-9-22-13-16)15-25(20)18-5-7-19(8-6-18)30(28,29)24-10-1-2-11-24/h3-9,13,17H,1-2,10-12,14-15H2,(H,23,27)/t17-/m0/s1
InChIKeyUSJMXUJBZHLWAW-KRWDZBQOSA-N
MW428.51 g/mol
LogP1.54
Rot. Bonds6

About (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

(3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 51720889) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID51720889
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C21H24N4O4S/c26-20-12-17(21(27)23-14-16-4-3-9-22-13-16)15-25(20)18-5-7-19(8-6-18)30(28,29)24-10-1-2-11-24/h3-9,13,17H,1-2,10-12,14-15H2,(H,23,27)/t17-/m0/s1
InChIKeyUSJMXUJBZHLWAW-KRWDZBQOSA-N
XLogP1.54
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 45491975
(3S)-1-(4-chlorophenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 796278
5-oxo-N-(pyridin-3-ylmethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188698
(3R)-1-(3,5-dimethylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28893428
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 95098315
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 51717969
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 51720889) is (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is O=C(NCc1cccnc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is USJMXUJBZHLWAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O4S/c26-20-12-17(21(27)23-14-16-4-3-9-22-13-16)15-25(20)18-5-7-19(8-6-18)30(28,29)24-10-1-2-11-24/h3-9,13,17H,1-2,10-12,14-15H2,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-(pyridin-3-ylmethyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51720889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).