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

C22H23FN4O2 — CID 10408315

IUPAC(2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C22H23FN4O2/c1-2-17-6-7-18(13-25)27(17)22(28)14-26-16-4-8-19(9-5-16)29-21-10-3-15(12-24)11-20(21)23/h1,3,10-11,16-19,26H,4-9,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyNKOWITGTDAHNLK-YBXZHIRMSA-N
MW394.45 g/mol
LogP2.49
Rot. Bonds5

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

(2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10408315) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10408315
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C22H23FN4O2/c1-2-17-6-7-18(13-25)27(17)22(28)14-26-16-4-8-19(9-5-16)29-21-10-3-15(12-24)11-20(21)23/h1,3,10-11,16-19,26H,4-9,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyNKOWITGTDAHNLK-YBXZHIRMSA-N
XLogP2.49
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10408315) is (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cc2F)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is NKOWITGTDAHNLK-YBXZHIRMSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-17-6-7-18(13-25)27(17)22(28)14-26-16-4-8-19(9-5-16)29-21-10-3-15(12-24)11-20(21)23/h1,3,10-11,16-19,26H,4-9,14H2/t16?,17-,18-,19?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 394.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10408315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).