6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile

C15H17F3N4O — CID 129347416

IUPAC6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)n1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)12-1-4-22(10-14(12)2-5-23-6-3-14)13-9-20-8-11(7-19)21-13/h8-9,12H,1-6,10H2/t12-/m0/s1
InChIKeyBFPGPBDEXTZXJY-LBPRGKRZSA-N
MW326.32 g/mol
LogP2.53
Rot. Bonds1

About 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile

6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile (PubChem CID 129347416) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile
PubChem CID129347416
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)n1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)12-1-4-22(10-14(12)2-5-23-6-3-14)13-9-20-8-11(7-19)21-13/h8-9,12H,1-6,10H2/t12-/m0/s1
InChIKeyBFPGPBDEXTZXJY-LBPRGKRZSA-N
XLogP2.53
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile (CID 129347416) is 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile is N#Cc1cncc(N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)n1.
What is the InChIKey of 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile?
The InChIKey is BFPGPBDEXTZXJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)12-1-4-22(10-14(12)2-5-23-6-3-14)13-9-20-8-11(7-19)21-13/h8-9,12H,1-6,10H2/t12-/m0/s1.
What are the key properties of 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile?
6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile has a molecular weight of 326.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 129347416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).