(3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C20H16FN5O2S — CID 164607773

IUPAC(3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4c(F)[nH]c5nccnc45)cs3)c2)C1=O
InChIInChI=1S/C20H16FN5O2S/c1-26-8-5-20(28,19(26)27)12-4-2-3-11(9-12)18-24-13(10-29-18)14-15-17(25-16(14)21)23-7-6-22-15/h2-4,6-7,9-10,28H,5,8H2,1H3,(H,23,25)/t20-/m1/s1
InChIKeyYQKXMFGCPOAHJE-HXUWFJFHSA-N
MW409.45 g/mol
LogP2.94
Rot. Bonds3

About (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 164607773) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID164607773
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name(3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4c(F)[nH]c5nccnc45)cs3)c2)C1=O
InChIInChI=1S/C20H16FN5O2S/c1-26-8-5-20(28,19(26)27)12-4-2-3-11(9-12)18-24-13(10-29-18)14-15-17(25-16(14)21)23-7-6-22-15/h2-4,6-7,9-10,28H,5,8H2,1H3,(H,23,25)/t20-/m1/s1
InChIKeyYQKXMFGCPOAHJE-HXUWFJFHSA-N
XLogP2.94
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 164607773) is (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4c(F)[nH]c5nccnc45)cs3)c2)C1=O.
What is the InChIKey of (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is YQKXMFGCPOAHJE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-26-8-5-20(28,19(26)27)12-4-2-3-11(9-12)18-24-13(10-29-18)14-15-17(25-16(14)21)23-7-6-22-15/h2-4,6-7,9-10,28H,5,8H2,1H3,(H,23,25)/t20-/m1/s1.
What are the key properties of (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 409.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-(6-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 164607773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).