(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile

C19H24N6O2 — CID 66763120

IUPAC(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2ncn(CC(C)NCC(=O)N3CCC[C@H]3C#N)n2)cc1
InChIInChI=1S/C19H24N6O2/c1-14(21-11-18(26)25-9-3-4-16(25)10-20)12-24-13-22-19(23-24)15-5-7-17(27-2)8-6-15/h5-8,13-14,16,21H,3-4,9,11-12H2,1-2H3/t14?,16-/m0/s1
InChIKeyVLUPTHXFTLCSAK-WMCAAGNKSA-N
MW368.44 g/mol
LogP1.45
Rot. Bonds7

About (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66763120) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66763120
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2ncn(CC(C)NCC(=O)N3CCC[C@H]3C#N)n2)cc1
InChIInChI=1S/C19H24N6O2/c1-14(21-11-18(26)25-9-3-4-16(25)10-20)12-24-13-22-19(23-24)15-5-7-17(27-2)8-6-15/h5-8,13-14,16,21H,3-4,9,11-12H2,1-2H3/t14?,16-/m0/s1
InChIKeyVLUPTHXFTLCSAK-WMCAAGNKSA-N
XLogP1.45
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-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

(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763199
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563384
6-[1-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
CID 87791280
1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 70647343
4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
CID 70647045
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647182
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide
CID 170419715
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 66777341
(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid
CID 25142081
2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70318711

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile (CID 66763120) is (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile is COc1ccc(-c2ncn(CC(C)NCC(=O)N3CCC[C@H]3C#N)n2)cc1.
What is the InChIKey of (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VLUPTHXFTLCSAK-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-14(21-11-18(26)25-9-3-4-16(25)10-20)12-24-13-22-19(23-24)15-5-7-17(27-2)8-6-15/h5-8,13-14,16,21H,3-4,9,11-12H2,1-2H3/t14?,16-/m0/s1.
What are the key properties of (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66763120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).