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

C26H25Cl2FN4O2S — CID 167041191

IUPAC2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide
SMILESC[C@@H]1COCC12CCN(c1cnc(Sc3cccc(NC(=O)c4cccc(F)c4Cl)c3Cl)cn1)CC2
InChIInChI=1S/C26H25Cl2FN4O2S/c1-16-14-35-15-26(16)8-10-33(11-9-26)21-12-31-22(13-30-21)36-20-7-3-6-19(24(20)28)32-25(34)17-4-2-5-18(29)23(17)27/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,32,34)/t16-/m1/s1
InChIKeyMGRSPKPBLATECK-MRXNPFEDSA-N
MW547.48 g/mol
LogP6.58
Rot. Bonds5

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

2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide (PubChem CID 167041191) has the molecular formula C26H25Cl2FN4O2S and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide
PubChem CID167041191
Molecular FormulaC26H25Cl2FN4O2S
Molecular Weight547.48 g/mol
Exact Mass546.11
IUPAC Name2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide
SMILESC[C@@H]1COCC12CCN(c1cnc(Sc3cccc(NC(=O)c4cccc(F)c4Cl)c3Cl)cn1)CC2
InChIInChI=1S/C26H25Cl2FN4O2S/c1-16-14-35-15-26(16)8-10-33(11-9-26)21-12-31-22(13-30-21)36-20-7-3-6-19(24(20)28)32-25(34)17-4-2-5-18(29)23(17)27/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,32,34)/t16-/m1/s1
InChIKeyMGRSPKPBLATECK-MRXNPFEDSA-N
XLogP6.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide (CID 167041191) is 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide is C[C@@H]1COCC12CCN(c1cnc(Sc3cccc(NC(=O)c4cccc(F)c4Cl)c3Cl)cn1)CC2.
What is the InChIKey of 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide?
The InChIKey is MGRSPKPBLATECK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O2S/c1-16-14-35-15-26(16)8-10-33(11-9-26)21-12-31-22(13-30-21)36-20-7-3-6-19(24(20)28)32-25(34)17-4-2-5-18(29)23(17)27/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,32,34)/t16-/m1/s1.
What are the key properties of 2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide?
2-chloro-N-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide has a molecular weight of 547.48 g/mol, XLogP of 6.58, 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-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluorobenzamide is sourced from PubChem (CID 167041191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).