2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide

C25H33ClN6O3S — CID 163881353

About 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide

2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide (PubChem CID 163881353) has the molecular formula C25H33ClN6O3S and a molecular weight of 533.10 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide
• PubChem CID: 163881353
• Molecular Formula: C25H33ClN6O3S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide
• SMILES: C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC(N)=O)c4Cl)nc3CO)CC2)CO1
• InChI: InChI=1S/C25H33ClN6O3S/c1-16-12-25(15-35-16)5-9-31(10-6-25)23-18(14-33)30-21(13-29-23)36-19-4-7-28-24(22(19)26)32-8-2-3-17(32)11-20(27)34/h4,7,13,16-17,33H,2-3,5-6,8-12,14-15H2,1H3,(H2,27,34)/t16-,17?/m0/s1
• InChIKey: PTLUIEZUQFXDKK-BHWOMJMDSA-N
• XLogP: 3.41
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide?

The IUPAC name of 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide (CID 163881353) is 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide.

What is the SMILES notation for 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide?

The canonical SMILES for 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC(N)=O)c4Cl)nc3CO)CC2)CO1.

What is the InChIKey of 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide?

The InChIKey is PTLUIEZUQFXDKK-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H33ClN6O3S/c1-16-12-25(15-35-16)5-9-31(10-6-25)23-18(14-33)30-21(13-29-23)36-19-4-7-28-24(22(19)26)32-8-2-3-17(32)11-20(27)34/h4,7,13,16-17,33H,2-3,5-6,8-12,14-15H2,1H3,(H2,27,34)/t16-,17?/m0/s1.

What are the key properties of 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide?

2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide has a molecular weight of 533.10 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 163881353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).