2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide

C25H23F3N8O3 — CID 87094007

IUPAC2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCc1cnc(Nc2ccc(N3CCC(NC(=O)C(F)(F)F)C3)nc2)nc1N(C1=CC=CCC1=O)c1cnco1
InChIInChI=1S/C25H23F3N8O3/c1-15-10-31-24(34-22(15)36(21-12-29-14-39-21)18-4-2-3-5-19(18)37)33-16-6-7-20(30-11-16)35-9-8-17(13-35)32-23(38)25(26,27)28/h2-4,6-7,10-12,14,17H,5,8-9,13H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyVZQWMQGBGDIRSZ-UHFFFAOYSA-N
MW540.51 g/mol
LogP3.72
Rot. Bonds7

About 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide

2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 87094007) has the molecular formula C25H23F3N8O3 and a molecular weight of 540.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID87094007
Molecular FormulaC25H23F3N8O3
Molecular Weight540.51 g/mol
Exact Mass540.18
IUPAC Name2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCc1cnc(Nc2ccc(N3CCC(NC(=O)C(F)(F)F)C3)nc2)nc1N(C1=CC=CCC1=O)c1cnco1
InChIInChI=1S/C25H23F3N8O3/c1-15-10-31-24(34-22(15)36(21-12-29-14-39-21)18-4-2-3-5-19(18)37)33-16-6-7-20(30-11-16)35-9-8-17(13-35)32-23(38)25(26,27)28/h2-4,6-7,10-12,14,17H,5,8-9,13H2,1H3,(H,32,38)(H,31,33,34)
InChIKeyVZQWMQGBGDIRSZ-UHFFFAOYSA-N
XLogP3.72
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide (CID 87094007) is 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide is Cc1cnc(Nc2ccc(N3CCC(NC(=O)C(F)(F)F)C3)nc2)nc1N(C1=CC=CCC1=O)c1cnco1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is VZQWMQGBGDIRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O3/c1-15-10-31-24(34-22(15)36(21-12-29-14-39-21)18-4-2-3-5-19(18)37)33-16-6-7-20(30-11-16)35-9-8-17(13-35)32-23(38)25(26,27)28/h2-4,6-7,10-12,14,17H,5,8-9,13H2,1H3,(H,32,38)(H,31,33,34).
What are the key properties of 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 540.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[5-[[5-methyl-4-[1,3-oxazol-5-yl-(6-oxocyclohexa-1,3-dien-1-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 87094007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).