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

C22H28ClFN6O2S — CID 162523201

IUPAC[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N5CC(F)(CO)C5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H28ClFN6O2S/c1-14-19(25)21(13-32-14)3-6-29(7-4-21)16-8-28-17(9-27-16)33-15-2-5-26-20(18(15)23)30-10-22(24,11-30)12-31/h2,5,8-9,14,19,31H,3-4,6-7,10-13,25H2,1H3/t14-,19+/m0/s1
InChIKeyRKROBNMVBSTTLN-IFXJQAMLSA-N
MW495.02 g/mol
LogP2.53
Rot. Bonds5

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

[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol (PubChem CID 162523201) has the molecular formula C22H28ClFN6O2S and a molecular weight of 495.02 g/mol. Its IUPAC name is [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
PubChem CID162523201
Molecular FormulaC22H28ClFN6O2S
Molecular Weight495.02 g/mol
Exact Mass494.17
IUPAC Name[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N5CC(F)(CO)C5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H28ClFN6O2S/c1-14-19(25)21(13-32-14)3-6-29(7-4-21)16-8-28-17(9-27-16)33-15-2-5-26-20(18(15)23)30-10-22(24,11-30)12-31/h2,5,8-9,14,19,31H,3-4,6-7,10-13,25H2,1H3/t14-,19+/m0/s1
InChIKeyRKROBNMVBSTTLN-IFXJQAMLSA-N
XLogP2.53
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol?
The IUPAC name of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol (CID 162523201) is [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol.
What is the SMILES notation for [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol?
The canonical SMILES for [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N5CC(F)(CO)C5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol?
The InChIKey is RKROBNMVBSTTLN-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H28ClFN6O2S/c1-14-19(25)21(13-32-14)3-6-29(7-4-21)16-8-28-17(9-27-16)33-15-2-5-26-20(18(15)23)30-10-22(24,11-30)12-31/h2,5,8-9,14,19,31H,3-4,6-7,10-13,25H2,1H3/t14-,19+/m0/s1.
What are the key properties of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol?
[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol has a molecular weight of 495.02 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol is sourced from PubChem (CID 162523201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).