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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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).