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

C20H20ClFN4O3 — CID 46916435

IUPAC(2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-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)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIInChI=1S/C20H20ClFN4O3/c21-14-2-1-11-8-25(9-13(11)3-14)18(27)5-12-4-17(24-19(12)28)20(29)26-10-15(22)6-16(26)7-23/h1-3,12,15-17H,4-6,8-10H2,(H,24,28)/t12-,15-,16-,17-/m0/s1
InChIKeyMLZSREQEKWMXEA-STECZYCISA-N
MW418.86 g/mol
LogP1.54
Rot. Bonds3

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

(2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 46916435) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-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-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID46916435
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name(2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-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)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIInChI=1S/C20H20ClFN4O3/c21-14-2-1-11-8-25(9-13(11)3-14)18(27)5-12-4-17(24-19(12)28)20(29)26-10-15(22)6-16(26)7-23/h1-3,12,15-17H,4-6,8-10H2,(H,24,28)/t12-,15-,16-,17-/m0/s1
InChIKeyMLZSREQEKWMXEA-STECZYCISA-N
XLogP1.54
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 11681778
(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
5,6-dichloro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646019
(2S)-1-({(2S,4S)-4-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46893990
(2s)-1-({(2s,4s)-4-[2-[4-(4-Chlorophenyl)-3,6-dihydropyridin-1(2h)-yl]-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46916345
(S)-1-((2S,4R)-4-(2-(isoindolin-2-yl)-2-oxoethyl)-5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile
CID 46916388
(2S)-1-{(2S,4S)-4-[2-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl}pyrrolidine-2-carbonitrile
CID 46916389
(2s)-1-({(2s,4s)-4-[2-(5-Trifluoromethyl-1,3-dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46916433
(2s,4s)-1-({(2s,4s)-4-[2-(1,3-Dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)-4-fluoropyrrolidine-2-carbonitrile
CID 46917047
(2s)-1-({(2s,4s)-4-[2-(1,3-Dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 46917048
(2s)-1-({(2s,4s)-4-[2-(5-Chloro-1,3-dihydro-2h-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46938704

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-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-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile (CID 46916435) is (2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-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-(5-chloro-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-(5-chloro-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)N2Cc3ccc(Cl)cc3C2)C(=O)N1.
What is the InChIKey of (2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is MLZSREQEKWMXEA-STECZYCISA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-14-2-1-11-8-25(9-13(11)3-14)18(27)5-12-4-17(24-19(12)28)20(29)26-10-15(22)6-16(26)7-23/h1-3,12,15-17H,4-6,8-10H2,(H,24,28)/t12-,15-,16-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S,4S)-4-[2-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 418.86 g/mol, XLogP of 1.54, 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-(5-chloro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 46916435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).