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

C21H17FN4O2S — CID 163303423

IUPAC(3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4c[nH]c5ncccc45)sc3F)c2)C1=O
InChIInChI=1S/C21H17FN4O2S/c1-26-9-7-21(28,20(26)27)13-5-2-4-12(10-13)16-17(22)29-19(25-16)15-11-24-18-14(15)6-3-8-23-18/h2-6,8,10-11,28H,7,9H2,1H3,(H,23,24)/t21-/m1/s1
InChIKeyRBVDOPVDBZHDJJ-OAQYLSRUSA-N
MW408.46 g/mol
LogP3.54
Rot. Bonds3

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

(3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 163303423) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID163303423
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name(3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4c[nH]c5ncccc45)sc3F)c2)C1=O
InChIInChI=1S/C21H17FN4O2S/c1-26-9-7-21(28,20(26)27)13-5-2-4-12(10-13)16-17(22)29-19(25-16)15-11-24-18-14(15)6-3-8-23-18/h2-6,8,10-11,28H,7,9H2,1H3,(H,23,24)/t21-/m1/s1
InChIKeyRBVDOPVDBZHDJJ-OAQYLSRUSA-N
XLogP3.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-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-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 163303423) is (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4c[nH]c5ncccc45)sc3F)c2)C1=O.
What is the InChIKey of (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is RBVDOPVDBZHDJJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-26-9-7-21(28,20(26)27)13-5-2-4-12(10-13)16-17(22)29-19(25-16)15-11-24-18-14(15)6-3-8-23-18/h2-6,8,10-11,28H,7,9H2,1H3,(H,23,24)/t21-/m1/s1.
What are the key properties of (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 408.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 163303423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).