(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H24F3N5O — CID 87716049

IUPAC(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#CC1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N5O/c1-3-16-5-6-17(12-25)29(16)19(30)14-27-20(2)8-10-28(11-9-20)18-7-4-15(13-26-18)21(22,23)24/h1,4,7,13,16-17,27H,5-6,8-11,14H2,2H3/t16?,17-/m0/s1
InChIKeyWMXAIKHXKCGWAM-DJNXLDHESA-N
MW419.45 g/mol
LogP2.57
Rot. Bonds4

About (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 87716049) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID87716049
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#CC1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N5O/c1-3-16-5-6-17(12-25)29(16)19(30)14-27-20(2)8-10-28(11-9-20)18-7-4-15(13-26-18)21(22,23)24/h1,4,7,13,16-17,27H,5-6,8-11,14H2,2H3/t16?,17-/m0/s1
InChIKeyWMXAIKHXKCGWAM-DJNXLDHESA-N
XLogP2.57
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-((2-((2-((2S)-2-Cyano-1-pyrrolidinyl)-2-oxoethyl)amino)ethyl)amino)-3-pyridinecarbonitrile
CID 9796290
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-3-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 10884041
6-((3S,5S)-5-((S)-2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-ylamino)nicotinonitrile
CID 44400445
(2S,5R)-5-ethynyl-1-(N-(4-methyl-1-(5-cyano-pyridin-2-yl)piperidin-4-yl)glycyl)pyrrolidine-2-carbonitrile
CID 16090844
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
N-tert-butyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide
CID 2741632
1-{2-[4-(5-Trifluoromethyl-pyridin-2-ylamino)-cyclohexylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10111288
6-{4-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-cyclohexylamino}-nicotinonitrile
CID 10132708
1-{2-[2-(Pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 10912691
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-4-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 10927655
6-{2-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-2-methyl-propylamino}-nicotinonitrile
CID 11045633
1-{2-[2-(5-Trifluoromethyl-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 11056962

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 87716049) is (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is C#CC1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is WMXAIKHXKCGWAM-DJNXLDHESA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-3-16-5-6-17(12-25)29(16)19(30)14-27-20(2)8-10-28(11-9-20)18-7-4-15(13-26-18)21(22,23)24/h1,4,7,13,16-17,27H,5-6,8-11,14H2,2H3/t16?,17-/m0/s1.
What are the key properties of (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethynyl-1-[2-[[4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87716049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).