(3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C21H16F3N5O2S — CID 163303267

IUPAC(3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1N(CC(F)(F)F)CC[C@]1(O)c1cccc(-c2csc(-c3c[nH]c4nccnc34)n2)c1
InChIInChI=1S/C21H16F3N5O2S/c22-21(23,24)11-29-7-4-20(31,19(29)30)13-3-1-2-12(8-13)15-10-32-18(28-15)14-9-27-17-16(14)25-5-6-26-17/h1-3,5-6,8-10,31H,4,7,11H2,(H,26,27)/t20-/m0/s1
InChIKeyOMDHYPUPBGTWJX-FQEVSTJZSA-N
MW459.45 g/mol
LogP3.73
Rot. Bonds4

About (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 163303267) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID163303267
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name(3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1N(CC(F)(F)F)CC[C@]1(O)c1cccc(-c2csc(-c3c[nH]c4nccnc34)n2)c1
InChIInChI=1S/C21H16F3N5O2S/c22-21(23,24)11-29-7-4-20(31,19(29)30)13-3-1-2-12(8-13)15-10-32-18(28-15)14-9-27-17-16(14)25-5-6-26-17/h1-3,5-6,8-10,31H,4,7,11H2,(H,26,27)/t20-/m0/s1
InChIKeyOMDHYPUPBGTWJX-FQEVSTJZSA-N
XLogP3.73
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 163303267) is (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1N(CC(F)(F)F)CC[C@]1(O)c1cccc(-c2csc(-c3c[nH]c4nccnc34)n2)c1.
What is the InChIKey of (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is OMDHYPUPBGTWJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c22-21(23,24)11-29-7-4-20(31,19(29)30)13-3-1-2-12(8-13)15-10-32-18(28-15)14-9-27-17-16(14)25-5-6-26-17/h1-3,5-6,8-10,31H,4,7,11H2,(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 459.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[3-[2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 163303267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).