[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol

C22H27ClN6O2S — CID 166736113

IUPAC[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
SMILESCc1cc(N2CCC3(CC2)CO[C@@H](C)C3)n2c(CO)nnc2c1Sc1ccnc(N)c1Cl
InChIInChI=1S/C22H27ClN6O2S/c1-13-9-17(28-7-4-22(5-8-28)10-14(2)31-12-22)29-16(11-30)26-27-21(29)19(13)32-15-3-6-25-20(24)18(15)23/h3,6,9,14,30H,4-5,7-8,10-12H2,1-2H3,(H2,24,25)/t14-/m0/s1
InChIKeyCGZLFNBOYNRDRE-AWEZNQCLSA-N
MW475.02 g/mol
LogP3.71
Rot. Bonds4

About [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol

[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 166736113) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID166736113
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
SMILESCc1cc(N2CCC3(CC2)CO[C@@H](C)C3)n2c(CO)nnc2c1Sc1ccnc(N)c1Cl
InChIInChI=1S/C22H27ClN6O2S/c1-13-9-17(28-7-4-22(5-8-28)10-14(2)31-12-22)29-16(11-30)26-27-21(29)19(13)32-15-3-6-25-20(24)18(15)23/h3,6,9,14,30H,4-5,7-8,10-12H2,1-2H3,(H2,24,25)/t14-/m0/s1
InChIKeyCGZLFNBOYNRDRE-AWEZNQCLSA-N
XLogP3.71
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol (CID 166736113) is [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol is Cc1cc(N2CCC3(CC2)CO[C@@H](C)C3)n2c(CO)nnc2c1Sc1ccnc(N)c1Cl.
What is the InChIKey of [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is CGZLFNBOYNRDRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-13-9-17(28-7-4-22(5-8-28)10-14(2)31-12-22)29-16(11-30)26-27-21(29)19(13)32-15-3-6-25-20(24)18(15)23/h3,6,9,14,30H,4-5,7-8,10-12H2,1-2H3,(H2,24,25)/t14-/m0/s1.
What are the key properties of [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol?
[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 475.02 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 166736113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).