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

C24H29F3N6 — CID 166711665

IUPAC8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCCNC4)CC3)C2)c2nccnc12
InChIInChI=1S/C24H29F3N6/c25-24(26,27)19-15-33(20-3-2-17(12-28)21-22(20)31-9-8-30-21)14-18(19)13-32-10-5-23(6-11-32)4-1-7-29-16-23/h2-3,8-9,18-19,29H,1,4-7,10-11,13-16H2/t18-,19?/m0/s1
InChIKeyANTRYARKNHZQNM-OYKVQYDMSA-N
MW458.53 g/mol
LogP3.58
Rot. Bonds3

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

8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 166711665) has the molecular formula C24H29F3N6 and a molecular weight of 458.53 g/mol. Its IUPAC name is 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID166711665
Molecular FormulaC24H29F3N6
Molecular Weight458.53 g/mol
Exact Mass458.24
IUPAC Name8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCCNC4)CC3)C2)c2nccnc12
InChIInChI=1S/C24H29F3N6/c25-24(26,27)19-15-33(20-3-2-17(12-28)21-22(20)31-9-8-30-21)14-18(19)13-32-10-5-23(6-11-32)4-1-7-29-16-23/h2-3,8-9,18-19,29H,1,4-7,10-11,13-16H2/t18-,19?/m0/s1
InChIKeyANTRYARKNHZQNM-OYKVQYDMSA-N
XLogP3.58
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711659
5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711673
8-[(3S)-3-(2,7-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
5-[(3S)-3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711672
1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide
CID 150612687
8-[(2S,6S)-2-[(2-oxo-1,7-diazaspiro[3.5]nonan-7-yl)methyl]-6-(trifluoromethyl)morpholin-4-yl]quinoxaline-5-carbonitrile
CID 156694864
3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
CID 166711646
8-(3-amino-4-fluoropiperidin-1-yl)quinoxaline-5-carbonitrile;hydrochloride
CID 129240614
8-[7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-5-azaspiro[2.4]heptan-5-yl]quinoxaline-5-carbonitrile
CID 151492692
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
8-[(3S,5R)-3-(2-methoxyethylamino)-5-(trifluoromethyl)piperidin-1-yl]quinoxaline-5-carbonitrile
CID 129240583

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile (CID 166711665) is 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile is N#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCCNC4)CC3)C2)c2nccnc12.
What is the InChIKey of 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is ANTRYARKNHZQNM-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H29F3N6/c25-24(26,27)19-15-33(20-3-2-17(12-28)21-22(20)31-9-8-30-21)14-18(19)13-32-10-5-23(6-11-32)4-1-7-29-16-23/h2-3,8-9,18-19,29H,1,4-7,10-11,13-16H2/t18-,19?/m0/s1.
What are the key properties of 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 458.53 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 166711665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).