(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile

C21H25F3N6O — CID 11568242

IUPAC(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCN(c1ccc(C(F)(F)F)cn1)C1CCC(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CC1
InChIInChI=1S/C21H25F3N6O/c1-29(19-9-2-14(12-28-19)21(22,23)24)16-5-3-15(4-6-16)27-13-20(31)30-17(10-25)7-8-18(30)11-26/h2,9,12,15-18,27H,3-8,13H2,1H3/t15?,16?,17-,18+
InChIKeyWGIGQDQNAGWZNC-OWCVQMPJSA-N
MW434.47 g/mol
LogP2.84
Rot. Bonds5

About (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile

(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile (PubChem CID 11568242) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile
PubChem CID11568242
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile
SMILESCN(c1ccc(C(F)(F)F)cn1)C1CCC(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CC1
InChIInChI=1S/C21H25F3N6O/c1-29(19-9-2-14(12-28-19)21(22,23)24)16-5-3-15(4-6-16)27-13-20(31)30-17(10-25)7-8-18(30)11-26/h2,9,12,15-18,27H,3-8,13H2,1H3/t15?,16?,17-,18+
InChIKeyWGIGQDQNAGWZNC-OWCVQMPJSA-N
XLogP2.84
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile (CID 11568242) is (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile is CN(c1ccc(C(F)(F)F)cn1)C1CCC(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
The InChIKey is WGIGQDQNAGWZNC-OWCVQMPJSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-29(19-9-2-14(12-28-19)21(22,23)24)16-5-3-15(4-6-16)27-13-20(31)30-17(10-25)7-8-18(30)11-26/h2,9,12,15-18,27H,3-8,13H2,1H3/t15?,16?,17-,18+.
What are the key properties of (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile?
(2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile has a molecular weight of 434.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 11568242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).