(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C23H26F3N5O — CID 66763427

IUPAC(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CNc1ccc(-c2cccc(C(F)(F)F)c2)cn1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H26F3N5O/c1-22(2,30-14-21(32)31-10-4-7-19(31)12-27)15-29-20-9-8-17(13-28-20)16-5-3-6-18(11-16)23(24,25)26/h3,5-6,8-9,11,13,19,30H,4,7,10,14-15H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyCFOKSMQECCMQOJ-IBGZPJMESA-N
MW445.49 g/mol
LogP4.06
Rot. Bonds7

About (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66763427) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66763427
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CNc1ccc(-c2cccc(C(F)(F)F)c2)cn1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H26F3N5O/c1-22(2,30-14-21(32)31-10-4-7-19(31)12-27)15-29-20-9-8-17(13-28-20)16-5-3-6-18(11-16)23(24,25)26/h3,5-6,8-9,11,13,19,30H,4,7,10,14-15H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyCFOKSMQECCMQOJ-IBGZPJMESA-N
XLogP4.06
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763199
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
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
(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66762375
(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
CID 142948954
(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
(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763006
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563384

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 66763427) is (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)(CNc1ccc(-c2cccc(C(F)(F)F)c2)cn1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CFOKSMQECCMQOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-22(2,30-14-21(32)31-10-4-7-19(31)12-27)15-29-20-9-8-17(13-28-20)16-5-3-6-18(11-16)23(24,25)26/h3,5-6,8-9,11,13,19,30H,4,7,10,14-15H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 445.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66763427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).