(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H27Cl2N5O — CID 66763006

IUPAC(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1cc(-c2ccc(Cl)c(Cl)c2)nn1CCC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27Cl2N5O/c1-15-11-20(16-6-7-18(23)19(24)12-16)27-29(15)10-8-22(2,3)26-14-21(30)28-9-4-5-17(28)13-25/h6-7,11-12,17,26H,4-5,8-10,14H2,1-3H3/t17-/m0/s1
InChIKeyXJGOEYDPXGUURH-KRWDZBQOSA-N
MW448.40 g/mol
LogP4.44
Rot. Bonds7

About (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66763006) has the molecular formula C22H27Cl2N5O and a molecular weight of 448.40 g/mol. Its IUPAC name is (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66763006
Molecular FormulaC22H27Cl2N5O
Molecular Weight448.40 g/mol
Exact Mass447.16
IUPAC Name(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1cc(-c2ccc(Cl)c(Cl)c2)nn1CCC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27Cl2N5O/c1-15-11-20(16-6-7-18(23)19(24)12-16)27-29(15)10-8-22(2,3)26-14-21(30)28-9-4-5-17(28)13-25/h6-7,11-12,17,26H,4-5,8-10,14H2,1-3H3/t17-/m0/s1
InChIKeyXJGOEYDPXGUURH-KRWDZBQOSA-N
XLogP4.44
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 69112199
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(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
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1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
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(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
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N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
CID 44565514
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
(2S)-1-[2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11545508
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
CID 57395914

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 66763006) is (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is Cc1cc(-c2ccc(Cl)c(Cl)c2)nn1CCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is XJGOEYDPXGUURH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27Cl2N5O/c1-15-11-20(16-6-7-18(23)19(24)12-16)27-29(15)10-8-22(2,3)26-14-21(30)28-9-4-5-17(28)13-25/h6-7,11-12,17,26H,4-5,8-10,14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 448.40 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66763006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).