(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C23H23F2N7O3 — CID 170384332

IUPAC(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESC[C@H](Nc1nccc(-c2cccc(-c3cc([C@@H]4CCN(C)C4=O)on3)n2)n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C23H23F2N7O3/c1-13(20(33)32-11-23(24,25)12-32)27-22-26-8-6-17(29-22)15-4-3-5-16(28-15)18-10-19(35-30-18)14-7-9-31(2)21(14)34/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H,26,27,29)/t13-,14-/m0/s1
InChIKeyBOYLYNMOFMVLNY-KBPBESRZSA-N
MW483.48 g/mol
LogP2.42
Rot. Bonds6

About (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170384332) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID170384332
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Name(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESC[C@H](Nc1nccc(-c2cccc(-c3cc([C@@H]4CCN(C)C4=O)on3)n2)n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C23H23F2N7O3/c1-13(20(33)32-11-23(24,25)12-32)27-22-26-8-6-17(29-22)15-4-3-5-16(28-15)18-10-19(35-30-18)14-7-9-31(2)21(14)34/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H,26,27,29)/t13-,14-/m0/s1
InChIKeyBOYLYNMOFMVLNY-KBPBESRZSA-N
XLogP2.42
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide
CID 170384435
(3S)-1-methyl-3-[3-[6-[2-[[(1R)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379578
(3S)-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379580
(3R)-3-[3-[6-[2-[[1-(3-fluoro-3-methylazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326998
(3S)-3-[3-[6-[2-[[(1S)-1-imidazo[1,2-a]pyridin-7-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170379695
(3S)-3-[3-[6-[2-[[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170379577
3-hydroxy-1-methyl-3-[3-[6-[2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326404
(3R)-3-[3-[6-[2-[[(2R)-1-(azetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326172
(4R)-4-[3-[6-[2-[(2-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1,3-dimethylpiperidin-2-one
CID 170379344
(3R)-3-[3-[6-[2-[[cyclopropyl(pyridin-2-yl)methyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170381136
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326743
4-[6-[5-[(3R)-1-methylpyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]-N-[1-(1H-pyrazol-5-yl)ethyl]pyrimidin-2-amine
CID 170573556

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170384332) is (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is C[C@H](Nc1nccc(-c2cccc(-c3cc([C@@H]4CCN(C)C4=O)on3)n2)n1)C(=O)N1CC(F)(F)C1.
What is the InChIKey of (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is BOYLYNMOFMVLNY-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-13(20(33)32-11-23(24,25)12-32)27-22-26-8-6-17(29-22)15-4-3-5-16(28-15)18-10-19(35-30-18)14-7-9-31(2)21(14)34/h3-6,8,10,13-14H,7,9,11-12H2,1-2H3,(H,26,27,29)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
(3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 483.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[6-[2-[[(2S)-1-(3,3-difluoroazetidin-1-yl)-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170384332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).