(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C21H24BrN3O2 — CID 10252094

IUPAC(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H24BrN3O2/c1-2-17-7-8-18(13-23)25(17)21(26)14-24-16-5-11-20(12-6-16)27-19-9-3-15(22)4-10-19/h1,3-4,9-10,16-18,20,24H,5-8,11-12,14H2/t16?,17-,18-,20?/m0/s1
InChIKeyFWRJBYISJGCEKJ-NRGCRIOASA-N
MW430.35 g/mol
LogP3.25
Rot. Bonds5

About (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10252094) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10252094
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H24BrN3O2/c1-2-17-7-8-18(13-23)25(17)21(26)14-24-16-5-11-20(12-6-16)27-19-9-3-15(22)4-10-19/h1,3-4,9-10,16-18,20,24H,5-8,11-12,14H2/t16?,17-,18-,20?/m0/s1
InChIKeyFWRJBYISJGCEKJ-NRGCRIOASA-N
XLogP3.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 48198690
3-(4-bromophenoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 48209717
2-[[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexylacetamide
CID 52795237
(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10249382
(2S,5R)-5-ethynyl-1-[2-[[4-(3-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10385288
(2S,5R)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11743684
(2S)-5-ethynyl-1-[2-[[4-(3-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 88001130
(5S)-5-ethynyl-1-[2-[[4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11774901
(2S,5R)-1-[2-[[4-(3-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10000190
(2S,5R)-1-[2-[[4-(4-cyanophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10362182
(2S,5R)-1-[2-[[4-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10407772
(2S,5R)-1-[2-[[4-(3-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10410415

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10252094) is (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Br)cc2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is FWRJBYISJGCEKJ-NRGCRIOASA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-2-17-7-8-18(13-23)25(17)21(26)14-24-16-5-11-20(12-6-16)27-19-9-3-15(22)4-10-19/h1,3-4,9-10,16-18,20,24H,5-8,11-12,14H2/t16?,17-,18-,20?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 430.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-(4-bromophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10252094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).