4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile

C20H17N5O — CID 167795158

IUPAC4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(Nc3ccnc4ccncc34)C2=O)cc1
InChIInChI=1S/C20H17N5O/c21-11-14-1-3-15(4-2-14)13-25-10-7-19(20(25)26)24-18-6-9-23-17-5-8-22-12-16(17)18/h1-6,8-9,12,19H,7,10,13H2,(H,23,24)
InChIKeyKHBNJINEUATKFR-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.71
Rot. Bonds4

About 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile

4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 167795158) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile
PubChem CID167795158
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(Nc3ccnc4ccncc34)C2=O)cc1
InChIInChI=1S/C20H17N5O/c21-11-14-1-3-15(4-2-14)13-25-10-7-19(20(25)26)24-18-6-9-23-17-5-8-22-12-16(17)18/h1-6,8-9,12,19H,7,10,13H2,(H,23,24)
InChIKeyKHBNJINEUATKFR-UHFFFAOYSA-N
XLogP2.71
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile (CID 167795158) is 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(Nc3ccnc4ccncc34)C2=O)cc1.
What is the InChIKey of 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is KHBNJINEUATKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-11-14-1-3-15(4-2-14)13-25-10-7-19(20(25)26)24-18-6-9-23-17-5-8-22-12-16(17)18/h1-6,8-9,12,19H,7,10,13H2,(H,23,24).
What are the key properties of 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,6-naphthyridin-4-ylamino)-2-oxopyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167795158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).