2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide

C26H24Cl2F2N4O2S — CID 163590283

IUPAC2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide
SMILESC[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(F)c(F)cc5Cl)c4Cl)cn3)CC2)CO1
InChIInChI=1S/C26H24Cl2F2N4O2S/c1-15-11-26(14-36-15)5-7-34(8-6-26)22-12-32-23(13-31-22)37-21-4-2-3-20(24(21)28)33-25(35)16-9-18(29)19(30)10-17(16)27/h2-4,9-10,12-13,15H,5-8,11,14H2,1H3,(H,33,35)/t15-/m0/s1
InChIKeyGOYQSXKYPQCNJW-HNNXBMFYSA-N
MW565.47 g/mol
LogP6.86
Rot. Bonds5

About 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide

2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide (PubChem CID 163590283) has the molecular formula C26H24Cl2F2N4O2S and a molecular weight of 565.47 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide
PubChem CID163590283
Molecular FormulaC26H24Cl2F2N4O2S
Molecular Weight565.47 g/mol
Exact Mass564.10
IUPAC Name2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide
SMILESC[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(F)c(F)cc5Cl)c4Cl)cn3)CC2)CO1
InChIInChI=1S/C26H24Cl2F2N4O2S/c1-15-11-26(14-36-15)5-7-34(8-6-26)22-12-32-23(13-31-22)37-21-4-2-3-20(24(21)28)33-25(35)16-9-18(29)19(30)10-17(16)27/h2-4,9-10,12-13,15H,5-8,11,14H2,1H3,(H,33,35)/t15-/m0/s1
InChIKeyGOYQSXKYPQCNJW-HNNXBMFYSA-N
XLogP6.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide (CID 163590283) is 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide is C[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(F)c(F)cc5Cl)c4Cl)cn3)CC2)CO1.
What is the InChIKey of 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide?
The InChIKey is GOYQSXKYPQCNJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N4O2S/c1-15-11-26(14-36-15)5-7-34(8-6-26)22-12-32-23(13-31-22)37-21-4-2-3-20(24(21)28)33-25(35)16-9-18(29)19(30)10-17(16)27/h2-4,9-10,12-13,15H,5-8,11,14H2,1H3,(H,33,35)/t15-/m0/s1.
What are the key properties of 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide?
2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide has a molecular weight of 565.47 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5-difluorobenzamide is sourced from PubChem (CID 163590283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).