4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one

C33H41F7N10O2 — CID 159395201

IUPAC4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(CCC(=O)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H20F5N5O.C16H21F2N5O/c1-26(15-12-6-7-23-14(12)24-10-25-15)27-8-2-3-11(9-27)4-5-13(28)16(18,19)17(20,21)22;1-22(16-12-6-7-19-15(12)20-10-21-16)23-8-2-3-11(9-23)13(24)4-5-14(17)18/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24,25);6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyLMPUAIXUFGMFNX-UHFFFAOYSA-N
MW742.75 g/mol
LogP6.20
Rot. Bonds12

About 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one

4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one (PubChem CID 159395201) has the molecular formula C33H41F7N10O2 and a molecular weight of 742.75 g/mol. Its IUPAC name is 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one.

Molecular Properties

Compound Name4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one
PubChem CID159395201
Molecular FormulaC33H41F7N10O2
Molecular Weight742.75 g/mol
Exact Mass742.33
IUPAC Name4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(CCC(=O)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H20F5N5O.C16H21F2N5O/c1-26(15-12-6-7-23-14(12)24-10-25-15)27-8-2-3-11(9-27)4-5-13(28)16(18,19)17(20,21)22;1-22(16-12-6-7-19-15(12)20-10-21-16)23-8-2-3-11(9-23)13(24)4-5-14(17)18/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24,25);6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyLMPUAIXUFGMFNX-UHFFFAOYSA-N
XLogP6.20
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.75
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one?
The IUPAC name of 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one (CID 159395201) is 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one.
What is the SMILES notation for 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one?
The canonical SMILES for 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one is CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(CCC(=O)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one?
The InChIKey is LMPUAIXUFGMFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N5O.C16H21F2N5O/c1-26(15-12-6-7-23-14(12)24-10-25-15)27-8-2-3-11(9-27)4-5-13(28)16(18,19)17(20,21)22;1-22(16-12-6-7-19-15(12)20-10-21-16)23-8-2-3-11(9-23)13(24)4-5-14(17)18/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24,25);6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,20,21).
What are the key properties of 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one?
4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one has a molecular weight of 742.75 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;1,1,1,2,2-pentafluoro-5-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]pentan-3-one is sourced from PubChem (CID 159395201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).