3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane

C24H32F3N5 — CID 166711646

IUPAC3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)CC1CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C24H32F3N5/c1-17-14-32(20-3-2-19(24(25,26)27)21-22(20)30-11-10-29-21)16-18(17)15-31-12-6-23(7-13-31)4-8-28-9-5-23/h2-3,10-11,17-18,28H,4-9,12-16H2,1H3/t17-,18?/m1/s1
InChIKeyOGDRTLNHPCSYSX-QNSVNVJESA-N
MW447.55 g/mol
LogP4.19
Rot. Bonds3

About 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane

3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 166711646) has the molecular formula C24H32F3N5 and a molecular weight of 447.55 g/mol. Its IUPAC name is 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID166711646
Molecular FormulaC24H32F3N5
Molecular Weight447.55 g/mol
Exact Mass447.26
IUPAC Name3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)CC1CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C24H32F3N5/c1-17-14-32(20-3-2-19(24(25,26)27)21-22(20)30-11-10-29-21)16-18(17)15-31-12-6-23(7-13-31)4-8-28-9-5-23/h2-3,10-11,17-18,28H,4-9,12-16H2,1H3/t17-,18?/m1/s1
InChIKeyOGDRTLNHPCSYSX-QNSVNVJESA-N
XLogP4.19
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
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
4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 174114905
4-[(2S,6R)-2-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146444031
5-[[[5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]methyl]pyrrolidin-2-one
CID 146329253
2-(3-hydroxyazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
CID 129240993
2-(1-methylpiperidin-4-yl)acetic acid;2-(1-methylpiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-amine
CID 161053311
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 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane (CID 166711646) is 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane is C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)CC1CN1CCC2(CCNCC2)CC1.
What is the InChIKey of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is OGDRTLNHPCSYSX-QNSVNVJESA-N. The full InChI is InChI=1S/C24H32F3N5/c1-17-14-32(20-3-2-19(24(25,26)27)21-22(20)30-11-10-29-21)16-18(17)15-31-12-6-23(7-13-31)4-8-28-9-5-23/h2-3,10-11,17-18,28H,4-9,12-16H2,1H3/t17-,18?/m1/s1.
What are the key properties of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 447.55 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 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 166711646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).