(3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H22F2N10O2 — CID 170326398

IUPAC(3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1nn(CC(F)F)cc1Nc1nccc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)n1
InChIInChI=1S/C22H22F2N10O2/c1-13-16(10-33(30-13)12-18(23)24)28-21-25-8-6-15(27-21)14-4-3-5-19(26-14)34-11-17(29-31-34)22(36)7-9-32(2)20(22)35/h3-6,8,10-11,18,36H,7,9,12H2,1-2H3,(H,25,27,28)/t22-/m1/s1
InChIKeyMFRJLDKGJOEBIA-JOCHJYFZSA-N
MW496.48 g/mol
LogP1.68
Rot. Bonds7

About (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326398) has the molecular formula C22H22F2N10O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326398
Molecular FormulaC22H22F2N10O2
Molecular Weight496.48 g/mol
Exact Mass496.19
IUPAC Name(3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1nn(CC(F)F)cc1Nc1nccc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)n1
InChIInChI=1S/C22H22F2N10O2/c1-13-16(10-33(30-13)12-18(23)24)28-21-25-8-6-15(27-21)14-4-3-5-19(26-14)34-11-17(29-31-34)22(36)7-9-32(2)20(22)35/h3-6,8,10-11,18,36H,7,9,12H2,1-2H3,(H,25,27,28)/t22-/m1/s1
InChIKeyMFRJLDKGJOEBIA-JOCHJYFZSA-N
XLogP1.68
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326398) is (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1nn(CC(F)F)cc1Nc1nccc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)n1.
What is the InChIKey of (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is MFRJLDKGJOEBIA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22F2N10O2/c1-13-16(10-33(30-13)12-18(23)24)28-21-25-8-6-15(27-21)14-4-3-5-19(26-14)34-11-17(29-31-34)22(36)7-9-32(2)20(22)35/h3-6,8,10-11,18,36H,7,9,12H2,1-2H3,(H,25,27,28)/t22-/m1/s1.
What are the key properties of (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 496.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).