[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone

C18H21F2N3O2 — CID 23646024

IUPAC[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1)N1Cc2ccccc2C1
InChIInChI=1S/C18H21F2N3O2/c19-18(20)5-6-22(11-18)17(25)15-7-14(8-21-15)16(24)23-9-12-3-1-2-4-13(12)10-23/h1-4,14-15,21H,5-11H2/t14-,15-/m0/s1
InChIKeyVJUQFPMKSWQOBY-GJZGRUSLSA-N
MW349.38 g/mol
LogP1.37
Rot. Bonds2

About [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone

[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 23646024) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID23646024
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1)N1Cc2ccccc2C1
InChIInChI=1S/C18H21F2N3O2/c19-18(20)5-6-22(11-18)17(25)15-7-14(8-21-15)16(24)23-9-12-3-1-2-4-13(12)10-23/h1-4,14-15,21H,5-11H2/t14-,15-/m0/s1
InChIKeyVJUQFPMKSWQOBY-GJZGRUSLSA-N
XLogP1.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
CID 25102845
2-[3-[2-[2-cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-3-methyl-1-oxobutyl]-1,3-dihydroisoindole
CID 10383508
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
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-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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 23646024) is [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone is O=C([C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1)N1Cc2ccccc2C1.
What is the InChIKey of [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is VJUQFPMKSWQOBY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-18(20)5-6-22(11-18)17(25)15-7-14(8-21-15)16(24)23-9-12-3-1-2-4-13(12)10-23/h1-4,14-15,21H,5-11H2/t14-,15-/m0/s1.
What are the key properties of [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 349.38 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 23646024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).