4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile

C26H31F3N4 — CID 172512518

IUPAC4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCC(C)(c1ccccn1)N1CC[C@@](CCc2ccc(C#N)cc2)(CNC2(C(F)(F)F)CC2)C1
InChIInChI=1S/C26H31F3N4/c1-23(2,22-5-3-4-15-31-22)33-16-14-24(19-33,18-32-25(12-13-25)26(27,28)29)11-10-20-6-8-21(17-30)9-7-20/h3-9,15,32H,10-14,16,18-19H2,1-2H3/t24-/m0/s1
InChIKeyPKDYZXXJKXKPRA-DEOSSOPVSA-N
MW456.56 g/mol
LogP5.20
Rot. Bonds8

About 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 172512518) has the molecular formula C26H31F3N4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID172512518
Molecular FormulaC26H31F3N4
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Name4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCC(C)(c1ccccn1)N1CC[C@@](CCc2ccc(C#N)cc2)(CNC2(C(F)(F)F)CC2)C1
InChIInChI=1S/C26H31F3N4/c1-23(2,22-5-3-4-15-31-22)33-16-14-24(19-33,18-32-25(12-13-25)26(27,28)29)11-10-20-6-8-21(17-30)9-7-20/h3-9,15,32H,10-14,16,18-19H2,1-2H3/t24-/m0/s1
InChIKeyPKDYZXXJKXKPRA-DEOSSOPVSA-N
XLogP5.20
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512633
(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide
CID 172512624
4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512404
4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512703
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
4-[2-[(3R)-1-[(5-fluoro-1,3-thiazol-2-yl)methyl]-3-[2-(trifluoromethyl)oxetan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512695
ethane;1-methyl-4-(2-pyridin-2-ylpropan-2-yl)piperazine
CID 170762827
2-[[3-(ethoxymethyl)-3-[2-(4-fluorophenyl)ethyl]pyrrolidin-1-yl]-pyridin-2-ylmethyl]pyridine
CID 172512526
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
4-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 4301223
4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 165433162
4-[[3-[[2-[(4-cyanophenyl)methyl]-3-pyridinyl]sulfanyl]-2-pyridinyl]methyl]benzonitrile
CID 141479318

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile (CID 172512518) is 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile is CC(C)(c1ccccn1)N1CC[C@@](CCc2ccc(C#N)cc2)(CNC2(C(F)(F)F)CC2)C1.
What is the InChIKey of 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is PKDYZXXJKXKPRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31F3N4/c1-23(2,22-5-3-4-15-31-22)33-16-14-24(19-33,18-32-25(12-13-25)26(27,28)29)11-10-20-6-8-21(17-30)9-7-20/h3-9,15,32H,10-14,16,18-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 456.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 172512518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).