8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile

C23H27F3N6 — CID 166711659

IUPAC8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCNC4)CC3)C2)c2nccnc12
InChIInChI=1S/C23H27F3N6/c24-23(25,26)18-14-32(19-2-1-16(11-27)20-21(19)30-8-7-29-20)13-17(18)12-31-9-4-22(5-10-31)3-6-28-15-22/h1-2,7-8,17-18,28H,3-6,9-10,12-15H2/t17-,18?/m0/s1
InChIKeyKCPRCHFWODQJEO-ZENAZSQFSA-N
MW444.51 g/mol
LogP3.19
Rot. Bonds3

About 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile

8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 166711659) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID166711659
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
SMILESN#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCNC4)CC3)C2)c2nccnc12
InChIInChI=1S/C23H27F3N6/c24-23(25,26)18-14-32(19-2-1-16(11-27)20-21(19)30-8-7-29-20)13-17(18)12-31-9-4-22(5-10-31)3-6-28-15-22/h1-2,7-8,17-18,28H,3-6,9-10,12-15H2/t17-,18?/m0/s1
InChIKeyKCPRCHFWODQJEO-ZENAZSQFSA-N
XLogP3.19
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile
CID 166711665
8-[(3S)-3-(2,7-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
5-[(3S)-3-(2,9-diazaspiro[5.5]undecan-9-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoline-8-carbonitrile
CID 166711673
1-[[(3S,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]piperidine-3-carboxamide
CID 150612687
3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
CID 166711646
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
8-(3-amino-4-fluoropiperidin-1-yl)quinoxaline-5-carbonitrile;hydrochloride
CID 129240614
4-(8-cyanoquinoxalin-5-yl)-N-[[(3R)-3-fluoropyrrolidin-3-yl]methyl]-6-methylmorpholine-2-carboxamide
CID 159569353
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
N-[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 137424899

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile (CID 166711659) is 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile is N#Cc1ccc(N2CC(C(F)(F)F)[C@@H](CN3CCC4(CCNC4)CC3)C2)c2nccnc12.
What is the InChIKey of 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is KCPRCHFWODQJEO-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H27F3N6/c24-23(25,26)18-14-32(19-2-1-16(11-27)20-21(19)30-8-7-29-20)13-17(18)12-31-9-4-22(5-10-31)3-6-28-15-22/h1-2,7-8,17-18,28H,3-6,9-10,12-15H2/t17-,18?/m0/s1.
What are the key properties of 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 444.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 166711659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).