5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile

C25H30F3N5 — CID 166711673

IUPAC5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCCNC4)CC3)C2)c2cccnc12
InChIInChI=1S/C25H30F3N5/c26-25(27,28)21-16-33(22-5-4-18(13-29)23-20(22)3-1-10-31-23)15-19(21)14-32-11-7-24(8-12-32)6-2-9-30-17-24/h1,3-5,10,19,21,30H,2,6-9,11-12,14-17H2/t19-,21?/m0/s1
InChIKeyXZJOYANEQDKBLO-ZQRQZVKFSA-N
MW457.54 g/mol
LogP4.19
Rot. Bonds3

About 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile

5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile (PubChem CID 166711673) has the molecular formula C25H30F3N5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
PubChem CID166711673
Molecular FormulaC25H30F3N5
Molecular Weight457.54 g/mol
Exact Mass457.25
IUPAC Name5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCCNC4)CC3)C2)c2cccnc12
InChIInChI=1S/C25H30F3N5/c26-25(27,28)21-16-33(22-5-4-18(13-29)23-20(22)3-1-10-31-23)15-19(21)14-32-11-7-24(8-12-32)6-2-9-30-17-24/h1,3-5,10,19,21,30H,2,6-9,11-12,14-17H2/t19-,21?/m0/s1
InChIKeyXZJOYANEQDKBLO-ZQRQZVKFSA-N
XLogP4.19
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711672
8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711665
8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711659
8-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 162615128
8-[(3S,4R)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 150414895
(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
CID 146329558
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(3R,5S)-3-(piperidin-3-ylmethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 146329663
5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide
CID 150612687

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile (CID 166711673) is 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCCNC4)CC3)C2)c2cccnc12.
What is the InChIKey of 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is XZJOYANEQDKBLO-ZQRQZVKFSA-N. The full InChI is InChI=1S/C25H30F3N5/c26-25(27,28)21-16-33(22-5-4-18(13-29)23-20(22)3-1-10-31-23)15-19(21)14-32-11-7-24(8-12-32)6-2-9-30-17-24/h1,3-5,10,19,21,30H,2,6-9,11-12,14-17H2/t19-,21?/m0/s1.
What are the key properties of 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 457.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 166711673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).