3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

C27H29FN6O5S — CID 166971112

IUPAC3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1nnc([C@H]2C=CC(CN[C@H]3CCOC3)=CC2F)o1
InChIInChI=1S/C27H29FN6O5S/c28-22-11-16(12-30-18-7-9-37-14-18)1-6-21(22)26-33-34-27(39-26)24-25(29)31-13-23(32-24)17-2-4-19(5-3-17)40(35,36)20-8-10-38-15-20/h1-6,11,13,18,20-22,30H,7-10,12,14-15H2,(H2,29,31)/t18-,20?,21-,22?/m0/s1
InChIKeyLAWPGJGNGOEOJR-YOLZPYMBSA-N
MW568.63 g/mol
LogP2.63
Rot. Bonds8

About 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 166971112) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID166971112
Molecular FormulaC27H29FN6O5S
Molecular Weight568.63 g/mol
Exact Mass568.19
IUPAC Name3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1nnc([C@H]2C=CC(CN[C@H]3CCOC3)=CC2F)o1
InChIInChI=1S/C27H29FN6O5S/c28-22-11-16(12-30-18-7-9-37-14-18)1-6-21(22)26-33-34-27(39-26)24-25(29)31-13-23(32-24)17-2-4-19(5-3-17)40(35,36)20-8-10-38-15-20/h1-6,11,13,18,20-22,30H,7-10,12,14-15H2,(H2,29,31)/t18-,20?,21-,22?/m0/s1
InChIKeyLAWPGJGNGOEOJR-YOLZPYMBSA-N
XLogP2.63
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 166971112) is 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1nnc([C@H]2C=CC(CN[C@H]3CCOC3)=CC2F)o1.
What is the InChIKey of 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is LAWPGJGNGOEOJR-YOLZPYMBSA-N. The full InChI is InChI=1S/C27H29FN6O5S/c28-22-11-16(12-30-18-7-9-37-14-18)1-6-21(22)26-33-34-27(39-26)24-25(29)31-13-23(32-24)17-2-4-19(5-3-17)40(35,36)20-8-10-38-15-20/h1-6,11,13,18,20-22,30H,7-10,12,14-15H2,(H2,29,31)/t18-,20?,21-,22?/m0/s1.
What are the key properties of 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 568.63 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-6-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 166971112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).