(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C23H21F2N7O2S — CID 170406047

IUPAC(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(Nc5ccnn5CC(F)F)n4)cs3)c2)C1=O
InChIInChI=1S/C23H21F2N7O2S/c1-31-10-7-23(34,21(31)33)15-4-2-3-14(11-15)20-28-17(13-35-20)16-5-8-26-22(29-16)30-19-6-9-27-32(19)12-18(24)25/h2-6,8-9,11,13,18,34H,7,10,12H2,1H3,(H,26,29,30)/t23-/m1/s1
InChIKeyPNRDDXWTNDQPTM-HSZRJFAPSA-N
MW497.53 g/mol
LogP3.52
Rot. Bonds7

About (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170406047) has the molecular formula C23H21F2N7O2S and a molecular weight of 497.53 g/mol. Its IUPAC name is (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170406047
Molecular FormulaC23H21F2N7O2S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC Name(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(Nc5ccnn5CC(F)F)n4)cs3)c2)C1=O
InChIInChI=1S/C23H21F2N7O2S/c1-31-10-7-23(34,21(31)33)15-4-2-3-14(11-15)20-28-17(13-35-20)16-5-8-26-22(29-16)30-19-6-9-27-32(19)12-18(24)25/h2-6,8-9,11,13,18,34H,7,10,12H2,1H3,(H,26,29,30)/t23-/m1/s1
InChIKeyPNRDDXWTNDQPTM-HSZRJFAPSA-N
XLogP3.52
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-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-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170406047) is (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(Nc5ccnn5CC(F)F)n4)cs3)c2)C1=O.
What is the InChIKey of (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is PNRDDXWTNDQPTM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21F2N7O2S/c1-31-10-7-23(34,21(31)33)15-4-2-3-14(11-15)20-28-17(13-35-20)16-5-8-26-22(29-16)30-19-6-9-27-32(19)12-18(24)25/h2-6,8-9,11,13,18,34H,7,10,12H2,1H3,(H,26,29,30)/t23-/m1/s1.
What are the key properties of (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 497.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170406047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).