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

C26H25Cl2F2N5O2S — CID 163955998

IUPACN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(F)c(F)cc5Cl)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C26H25Cl2F2N5O2S/c1-14-24(31)26(13-37-14)5-7-35(8-6-26)21-11-33-22(12-32-21)38-20-4-2-3-19(23(20)28)34-25(36)15-9-17(29)18(30)10-16(15)27/h2-4,9-12,14,24H,5-8,13,31H2,1H3,(H,34,36)/t14-,24+/m0/s1
InChIKeySDKLIXZODQHYJS-LFPIHBKWSA-N
MW580.49 g/mol
LogP5.80
Rot. Bonds5

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

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 163955998) has the molecular formula C26H25Cl2F2N5O2S and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide
PubChem CID163955998
Molecular FormulaC26H25Cl2F2N5O2S
Molecular Weight580.49 g/mol
Exact Mass579.11
IUPAC NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(F)c(F)cc5Cl)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C26H25Cl2F2N5O2S/c1-14-24(31)26(13-37-14)5-7-35(8-6-26)21-11-33-22(12-32-21)38-20-4-2-3-19(23(20)28)34-25(36)15-9-17(29)18(30)10-16(15)27/h2-4,9-12,14,24H,5-8,13,31H2,1H3,(H,34,36)/t14-,24+/m0/s1
InChIKeySDKLIXZODQHYJS-LFPIHBKWSA-N
XLogP5.80
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide (CID 163955998) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(F)c(F)cc5Cl)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is SDKLIXZODQHYJS-LFPIHBKWSA-N. The full InChI is InChI=1S/C26H25Cl2F2N5O2S/c1-14-24(31)26(13-37-14)5-7-35(8-6-26)21-11-33-22(12-32-21)38-20-4-2-3-19(23(20)28)34-25(36)15-9-17(29)18(30)10-16(15)27/h2-4,9-12,14,24H,5-8,13,31H2,1H3,(H,34,36)/t14-,24+/m0/s1.
What are the key properties of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide?
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 580.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 163955998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).