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(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C21H24N4O3 — CID 41457449

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)CC1=O
InChIInChI=1S/C21H24N4O3/c1-2-3-12-25-14-16(13-19(25)26)21(28)23-17-6-4-15(5-7-17)20(27)24-18-8-10-22-11-9-18/h4-11,16H,2-3,12-14H2,1H3,(H,23,28)(H,22,24,27)/t16-/m0/s1
InChIKeyXNBOZFHPXUGZDV-INIZCTEOSA-N
MW380.45 g/mol
LogP2.92
Rot. Bonds7

About (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 41457449) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID41457449
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)CC1=O
InChIInChI=1S/C21H24N4O3/c1-2-3-12-25-14-16(13-19(25)26)21(28)23-17-6-4-15(5-7-17)20(27)24-18-8-10-22-11-9-18/h4-11,16H,2-3,12-14H2,1H3,(H,23,28)(H,22,24,27)/t16-/m0/s1
InChIKeyXNBOZFHPXUGZDV-INIZCTEOSA-N
XLogP2.92
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 41457449) is (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccncc3)cc2)CC1=O.
What is the InChIKey of (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XNBOZFHPXUGZDV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-3-12-25-14-16(13-19(25)26)21(28)23-17-6-4-15(5-7-17)20(27)24-18-8-10-22-11-9-18/h4-11,16H,2-3,12-14H2,1H3,(H,23,28)(H,22,24,27)/t16-/m0/s1.
What are the key properties of (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 41457449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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