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]acetonitrile

C25H31ClN6O2S — CID 163941747

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]acetonitrile

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]acetonitrile (PubChem CID 163941747) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 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]acetonitrile.

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]acetonitrile
• PubChem CID: 163941747
• Molecular Formula: C25H31ClN6O2S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.19
• 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]acetonitrile
• SMILES: C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC#N)c4Cl)nc3CO)CC2)CO1
• InChI: InChI=1S/C25H31ClN6O2S/c1-17-13-25(16-34-17)6-11-31(12-7-25)23-19(15-33)30-21(14-29-23)35-20-5-9-28-24(22(20)26)32-10-2-3-18(32)4-8-27/h5,9,14,17-18,33H,2-4,6-7,10-13,15-16H2,1H3/t17-,18?/m0/s1
• InChIKey: RRPBEDPMPTUYJM-ZENAZSQFSA-N
• XLogP: 4.45
• TPSA: 98.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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]acetonitrile?

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]acetonitrile (CID 163941747) 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]acetonitrile.

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]acetonitrile?

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]acetonitrile is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc(N5CCCC5CC#N)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]acetonitrile?

The InChIKey is RRPBEDPMPTUYJM-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H31ClN6O2S/c1-17-13-25(16-34-17)6-11-31(12-7-25)23-19(15-33)30-21(14-29-23)35-20-5-9-28-24(22(20)26)32-10-2-3-18(32)4-8-27/h5,9,14,17-18,33H,2-4,6-7,10-13,15-16H2,1H3/t17-,18?/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]acetonitrile?

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]acetonitrile has a molecular weight of 515.08 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 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]acetonitrile is sourced from PubChem (CID 163941747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).