(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile

C20H21FN4O3 — CID 46917047

IUPAC(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIInChI=1S/C20H21FN4O3/c21-15-7-16(8-22)25(11-15)20(28)17-5-14(19(27)23-17)6-18(26)24-9-12-3-1-2-4-13(12)10-24/h1-4,14-17H,5-7,9-11H2,(H,23,27)/t14-,15-,16-,17-/m0/s1
InChIKeyUYJOKMDLJXDDNB-QAETUUGQSA-N
MW384.41 g/mol
LogP0.89
Rot. Bonds3

About (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 46917047) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID46917047
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIInChI=1S/C20H21FN4O3/c21-15-7-16(8-22)25(11-15)20(28)17-5-14(19(27)23-17)6-18(26)24-9-12-3-1-2-4-13(12)10-24/h1-4,14-17H,5-7,9-11H2,(H,23,27)/t14-,15-,16-,17-/m0/s1
InChIKeyUYJOKMDLJXDDNB-QAETUUGQSA-N
XLogP0.89
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
(2S)-1-{[(2S,5R)-5-phenylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11703663
2-{[(3S,5S)-5-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16223559
3-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}-1,3-thiazolidine
CID 16226604
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
(2S)-1-(2-{[3-(2,3-dihydro-1H-isoindol-2-yl)-3-oxopropyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11573417
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223560
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)-5,5-dimethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223762
5-fluoro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646016
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-5-(trifluoromethyl)-2,3-dihydro-1H-isoindole
CID 23646017
5-methyl-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646018
2-{[(3S,5S)-5-{[(3R)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646023

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile (CID 46917047) is (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1.
What is the InChIKey of (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is UYJOKMDLJXDDNB-QAETUUGQSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-15-7-16(8-22)25(11-15)20(28)17-5-14(19(27)23-17)6-18(26)24-9-12-3-1-2-4-13(12)10-24/h1-4,14-17H,5-7,9-11H2,(H,23,27)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 384.41 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 46917047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).