[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C22H24ClF2N3O4 — CID 139309872

IUPAC[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1-c1ccc2c(c1Cl)OC(F)(F)O2
InChIInChI=1S/C22H24ClF2N3O4/c1-12-9-21(11-30-12)5-7-28(8-6-21)20-15(10-29)27-18(13(2)26-20)14-3-4-16-19(17(14)23)32-22(24,25)31-16/h3-4,12,29H,5-11H2,1-2H3/t12-/m0/s1
InChIKeyVVXWVPPEJIVMTB-LBPRGKRZSA-N
MW467.90 g/mol
LogP4.31
Rot. Bonds3

About [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 139309872) has the molecular formula C22H24ClF2N3O4 and a molecular weight of 467.90 g/mol. Its IUPAC name is [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID139309872
Molecular FormulaC22H24ClF2N3O4
Molecular Weight467.90 g/mol
Exact Mass467.14
IUPAC Name[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1-c1ccc2c(c1Cl)OC(F)(F)O2
InChIInChI=1S/C22H24ClF2N3O4/c1-12-9-21(11-30-12)5-7-28(8-6-21)20-15(10-29)27-18(13(2)26-20)14-3-4-16-19(17(14)23)32-22(24,25)31-16/h3-4,12,29H,5-11H2,1-2H3/t12-/m0/s1
InChIKeyVVXWVPPEJIVMTB-LBPRGKRZSA-N
XLogP4.31
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol with MolForge

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Related Compounds

3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile
CID 155323393
[6-(2-chloro-3-propan-2-yloxyphenyl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 139309975
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane
CID 160933843
[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol
CID 134182825
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
CID 139309356
[6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
CID 152847395
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(7-chloro-1-methylindazol-6-yl)-5-methylpyrazin-2-yl]methanol
CID 156687267
[1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium
CID 174134898
3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol
CID 138553091
4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
CID 139309361
[6-(2,3-dichloro-4-pyridinyl)-5-methyl-3-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 159997828
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(4-amino-2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
CID 139309485

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 139309872) is [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1-c1ccc2c(c1Cl)OC(F)(F)O2.
What is the InChIKey of [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is VVXWVPPEJIVMTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24ClF2N3O4/c1-12-9-21(11-30-12)5-7-28(8-6-21)20-15(10-29)27-18(13(2)26-20)14-3-4-16-19(17(14)23)32-22(24,25)31-16/h3-4,12,29H,5-11H2,1-2H3/t12-/m0/s1.
What are the key properties of [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 467.90 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 139309872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).