3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C26H28FN9O3 — CID 170326340

IUPAC3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](n2cc(Nc3nccc(-c4cccc(-c5cc(C6(O)CCN(C)C6=O)on5)n4)n3)cn2)[C@@H](F)C1
InChIInChI=1S/C26H28FN9O3/c1-34-10-7-22(17(27)15-34)36-14-16(13-29-36)30-25-28-9-6-20(32-25)18-4-3-5-19(31-18)21-12-23(39-33-21)26(38)8-11-35(2)24(26)37/h3-6,9,12-14,17,22,38H,7-8,10-11,15H2,1-2H3,(H,28,30,32)/t17-,22-,26?/m0/s1
InChIKeyGIVBVMKQVXXOMK-NOEOZOATSA-N
MW533.57 g/mol
LogP2.40
Rot. Bonds6

About 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326340) has the molecular formula C26H28FN9O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326340
Molecular FormulaC26H28FN9O3
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Name3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](n2cc(Nc3nccc(-c4cccc(-c5cc(C6(O)CCN(C)C6=O)on5)n4)n3)cn2)[C@@H](F)C1
InChIInChI=1S/C26H28FN9O3/c1-34-10-7-22(17(27)15-34)36-14-16(13-29-36)30-25-28-9-6-20(32-25)18-4-3-5-19(31-18)21-12-23(39-33-21)26(38)8-11-35(2)24(26)37/h3-6,9,12-14,17,22,38H,7-8,10-11,15H2,1-2H3,(H,28,30,32)/t17-,22-,26?/m0/s1
InChIKeyGIVBVMKQVXXOMK-NOEOZOATSA-N
XLogP2.40
TPSA138.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326340) is 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@H](n2cc(Nc3nccc(-c4cccc(-c5cc(C6(O)CCN(C)C6=O)on5)n4)n3)cn2)[C@@H](F)C1.
What is the InChIKey of 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is GIVBVMKQVXXOMK-NOEOZOATSA-N. The full InChI is InChI=1S/C26H28FN9O3/c1-34-10-7-22(17(27)15-34)36-14-16(13-29-36)30-25-28-9-6-20(32-25)18-4-3-5-19(31-18)21-12-23(39-33-21)26(38)8-11-35(2)24(26)37/h3-6,9,12-14,17,22,38H,7-8,10-11,15H2,1-2H3,(H,28,30,32)/t17-,22-,26?/m0/s1.
What are the key properties of 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 533.57 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[2-[[1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).