5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile

C23H26F3N5 — CID 166711672

IUPAC5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCNC4)C3)C2)c2cccnc12
InChIInChI=1S/C23H26F3N5/c24-23(25,26)19-13-31(20-4-3-16(10-27)21-18(20)2-1-7-29-21)12-17(19)11-30-9-6-22(15-30)5-8-28-14-22/h1-4,7,17,19,28H,5-6,8-9,11-15H2/t17-,19?,22?/m0/s1
InChIKeyPFCNNMPGXBVBJV-QXAHSBQVSA-N
MW429.49 g/mol
LogP3.41
Rot. Bonds3

About 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile

5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile (PubChem CID 166711672) has the molecular formula C23H26F3N5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
PubChem CID166711672
Molecular FormulaC23H26F3N5
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCNC4)C3)C2)c2cccnc12
InChIInChI=1S/C23H26F3N5/c24-23(25,26)19-13-31(20-4-3-16(10-27)21-18(20)2-1-7-29-21)12-17(19)11-30-9-6-22(15-30)5-8-28-14-22/h1-4,7,17,19,28H,5-6,8-9,11-15H2/t17-,19?,22?/m0/s1
InChIKeyPFCNNMPGXBVBJV-QXAHSBQVSA-N
XLogP3.41
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711673
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
8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711665
(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
CID 146329558
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
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052
5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007504
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2S,6R)-2-(hydroxymethyl)-6-(trifluoromethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 146316832

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile (CID 166711672) is 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCNC4)C3)C2)c2cccnc12.
What is the InChIKey of 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is PFCNNMPGXBVBJV-QXAHSBQVSA-N. The full InChI is InChI=1S/C23H26F3N5/c24-23(25,26)19-13-31(20-4-3-16(10-27)21-18(20)2-1-7-29-21)12-17(19)11-30-9-6-22(15-30)5-8-28-14-22/h1-4,7,17,19,28H,5-6,8-9,11-15H2/t17-,19?,22?/m0/s1.
What are the key properties of 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile?
5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 429.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 166711672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).