(2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

C17H16ClFN4O2S — CID 130226611

IUPAC(2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccc(F)c(Cl)c3)nccn12
InChIInChI=1S/C17H16ClFN4O2S/c18-10-5-9(1-2-11(10)19)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-26-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)/t13-,14-,15+/m1/s1
InChIKeyCKKIEXLJBXDKEC-KFWWJZLASA-N
MW394.86 g/mol
LogP2.64
Rot. Bonds4

About (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226611) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226611
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name(2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccc(F)c(Cl)c3)nccn12
InChIInChI=1S/C17H16ClFN4O2S/c18-10-5-9(1-2-11(10)19)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-26-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)/t13-,14-,15+/m1/s1
InChIKeyCKKIEXLJBXDKEC-KFWWJZLASA-N
XLogP2.64
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226611) is (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCc3ccc(F)c(Cl)c3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is CKKIEXLJBXDKEC-KFWWJZLASA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c18-10-5-9(1-2-11(10)19)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-26-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)/t13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 394.86 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[(3-chloro-4-fluorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).