N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide

C23H26F2N6O4 — CID 164575283

IUPACN-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(C(=O)NCCN)c3C2)C(=O)N1
InChIInChI=1S/C23H26F2N6O4/c24-23(25)8-15(9-27)31(12-23)22(35)18-6-14(20(33)29-18)7-19(32)30-10-13-2-1-3-16(17(13)11-30)21(34)28-5-4-26/h1-3,14-15,18H,4-8,10-12,26H2,(H,28,34)(H,29,33)/t14-,15-,18-/m0/s1
InChIKeyZLGKQEBASBVNOO-MPGHIAIKSA-N
MW488.50 g/mol
LogP-0.13
Rot. Bonds6

About N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide

N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide (PubChem CID 164575283) has the molecular formula C23H26F2N6O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide
PubChem CID164575283
Molecular FormulaC23H26F2N6O4
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC NameN-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(C(=O)NCCN)c3C2)C(=O)N1
InChIInChI=1S/C23H26F2N6O4/c24-23(25)8-15(9-27)31(12-23)22(35)18-6-14(20(33)29-18)7-19(32)30-10-13-2-1-3-16(17(13)11-30)21(34)28-5-4-26/h1-3,14-15,18H,4-8,10-12,26H2,(H,28,34)(H,29,33)/t14-,15-,18-/m0/s1
InChIKeyZLGKQEBASBVNOO-MPGHIAIKSA-N
XLogP-0.13
TPSA148.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide with MolForge

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Related Compounds

CID 165129555
CID 165129555
tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate
CID 167537579
(2S)-4,4-difluoro-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[4-[(4-propan-2-yltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 175626499
3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide
CID 175624154
(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 166510601
[9-[2-carboxy-4-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 166060430
[(2R)-4-fluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 174030979
[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate
CID 171768199
2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
CID 167270829
5-[2-[2-[3-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
CID 166510598
2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625555
2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175623591

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide (CID 164575283) is N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(C(=O)NCCN)c3C2)C(=O)N1.
What is the InChIKey of N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide?
The InChIKey is ZLGKQEBASBVNOO-MPGHIAIKSA-N. The full InChI is InChI=1S/C23H26F2N6O4/c24-23(25)8-15(9-27)31(12-23)22(35)18-6-14(20(33)29-18)7-19(32)30-10-13-2-1-3-16(17(13)11-30)21(34)28-5-4-26/h1-3,14-15,18H,4-8,10-12,26H2,(H,28,34)(H,29,33)/t14-,15-,18-/m0/s1.
What are the key properties of N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide?
N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide has a molecular weight of 488.50 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 164575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).