(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H26ClN5O — CID 66762375

IUPAC(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1[nH]c(-c2cccc(Cl)c2)nc1CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H26ClN5O/c1-14-18(26-20(25-14)15-6-4-7-16(22)10-15)11-21(2,3)24-13-19(28)27-9-5-8-17(27)12-23/h4,6-7,10,17,24H,5,8-9,11,13H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyPOHMEHNBLNHHEO-KRWDZBQOSA-N
MW399.93 g/mol
LogP3.46
Rot. Bonds6

About (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66762375) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66762375
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1[nH]c(-c2cccc(Cl)c2)nc1CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H26ClN5O/c1-14-18(26-20(25-14)15-6-4-7-16(22)10-15)11-21(2,3)24-13-19(28)27-9-5-8-17(27)12-23/h4,6-7,10,17,24H,5,8-9,11,13H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyPOHMEHNBLNHHEO-KRWDZBQOSA-N
XLogP3.46
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763006
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763199
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763427
N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
CID 44565514
1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(2S)-1-[2-[[1-(3-methoxyphenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 91053561
(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66762942
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 91819605

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 66762375) is (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is Cc1[nH]c(-c2cccc(Cl)c2)nc1CC(C)(C)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is POHMEHNBLNHHEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-14-18(26-20(25-14)15-6-4-7-16(22)10-15)11-21(2,3)24-13-19(28)27-9-5-8-17(27)12-23/h4,6-7,10,17,24H,5,8-9,11,13H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 399.93 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66762375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).