[6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C25H34ClN5O4S2 — CID 166915043

About [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 166915043) has the molecular formula C25H34ClN5O4S2 and a molecular weight of 568.17 g/mol. Its IUPAC name is [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
• PubChem CID: 166915043
• Molecular Formula: C25H34ClN5O4S2
• Molecular Weight: 568.17 g/mol
• Exact Mass: 567.17
• IUPAC Name: [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
• SMILES: C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CC(C)(CS(C)(=O)=O)C5)c4Cl)nc3CO)CC2)CO1
• InChI: InChI=1S/C25H34ClN5O4S2/c1-17-10-25(15-35-17)5-8-30(9-6-25)22-18(12-32)29-20(11-28-22)36-19-4-7-27-23(21(19)26)31-13-24(2,14-31)16-37(3,33)34/h4,7,11,17,32H,5-6,8-10,12-16H2,1-3H3/t17-/m0/s1
• InChIKey: NMJDEYLZMONCSY-KRWDZBQOSA-N
• XLogP: 3.43
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.17
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?

The IUPAC name of [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 166915043) is [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

What is the SMILES notation for [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?

The canonical SMILES for [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CC(C)(CS(C)(=O)=O)C5)c4Cl)nc3CO)CC2)CO1.

What is the InChIKey of [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?

The InChIKey is NMJDEYLZMONCSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H34ClN5O4S2/c1-17-10-25(15-35-17)5-8-30(9-6-25)22-18(12-32)29-20(11-28-22)36-19-4-7-27-23(21(19)26)31-13-24(2,14-31)16-37(3,33)34/h4,7,11,17,32H,5-6,8-10,12-16H2,1-3H3/t17-/m0/s1.

What are the key properties of [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?

[6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 568.17 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 166915043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).