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

C21H16ClFN4O2S — CID 163303180

IUPAC(3R)-3-[3-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncc(Cl)c(F)c45)n3)c2)C1=O
InChIInChI=1S/C21H16ClFN4O2S/c1-27-6-5-21(29,20(27)28)12-4-2-3-11(7-12)15-10-30-19(26-15)13-8-24-18-16(13)17(23)14(22)9-25-18/h2-4,7-10,29H,5-6H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyWVPZXQNUXRJGDY-OAQYLSRUSA-N
MW442.90 g/mol
LogP4.20
Rot. Bonds3

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

(3R)-3-[3-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 163303180) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is (3R)-3-[3-[2-(5-chloro-4-fluoro-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-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID163303180
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name(3R)-3-[3-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncc(Cl)c(F)c45)n3)c2)C1=O
InChIInChI=1S/C21H16ClFN4O2S/c1-27-6-5-21(29,20(27)28)12-4-2-3-11(7-12)15-10-30-19(26-15)13-8-24-18-16(13)17(23)14(22)9-25-18/h2-4,7-10,29H,5-6H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyWVPZXQNUXRJGDY-OAQYLSRUSA-N
XLogP4.20
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[3-[2-(5-chloro-4-fluoro-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-[2-(5-chloro-4-fluoro-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-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 163303180) is (3R)-3-[3-[2-(5-chloro-4-fluoro-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-[2-(5-chloro-4-fluoro-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-[2-(5-chloro-4-fluoro-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(-c3csc(-c4c[nH]c5ncc(Cl)c(F)c45)n3)c2)C1=O.
What is the InChIKey of (3R)-3-[3-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is WVPZXQNUXRJGDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c1-27-6-5-21(29,20(27)28)12-4-2-3-11(7-12)15-10-30-19(26-15)13-8-24-18-16(13)17(23)14(22)9-25-18/h2-4,7-10,29H,5-6H2,1H3,(H,24,25)/t21-/m1/s1.
What are the key properties of (3R)-3-[3-[2-(5-chloro-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[2-(5-chloro-4-fluoro-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 442.90 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[2-(5-chloro-4-fluoro-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 163303180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).