3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile

C22H26ClN5O2S — CID 158024693

About 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile

3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 158024693) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 158024693
• Molecular Formula: C22H26ClN5O2S
• Molecular Weight: 460.00 g/mol
• Exact Mass: 459.15
• IUPAC Name: 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3C)c(CO)nc1Sc1ccnc(C#N)c1Cl
• InChI: InChI=1S/C22H26ClN5O2S/c1-13-15(3)30-12-22(13)5-8-28(9-6-22)20-17(11-29)27-21(14(2)26-20)31-18-4-7-25-16(10-24)19(18)23/h4,7,13,15,29H,5-6,8-9,11-12H2,1-3H3/t13-,15+/m1/s1
• InChIKey: FGLRMPFCFCCTBM-HIFRSBDPSA-N
• XLogP: 3.99
• TPSA: 95.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.00
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile?

The IUPAC name of 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile (CID 158024693) is 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile.

What is the SMILES notation for 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3C)c(CO)nc1Sc1ccnc(C#N)c1Cl.

What is the InChIKey of 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile?

The InChIKey is FGLRMPFCFCCTBM-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-13-15(3)30-12-22(13)5-8-28(9-6-22)20-17(11-29)27-21(14(2)26-20)31-18-4-7-25-16(10-24)19(18)23/h4,7,13,15,29H,5-6,8-9,11-12H2,1-3H3/t13-,15+/m1/s1.

What are the key properties of 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile?

3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 460.00 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 158024693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).