5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C17H17F3N6O2S — CID 155155101

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCSC(CNC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F
InChIInChI=1S/C17H17F3N6O2S/c1-29-12(17(18,19)20)6-22-16(27)13-10-7-26(5-3-11(10)28-25-13)15-9-2-4-21-14(9)23-8-24-15/h2,4,8,12H,3,5-7H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyAUWULUKFCSNSEG-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.53
Rot. Bonds5

About 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155155101) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155101
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCSC(CNC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F
InChIInChI=1S/C17H17F3N6O2S/c1-29-12(17(18,19)20)6-22-16(27)13-10-7-26(5-3-11(10)28-25-13)15-9-2-4-21-14(9)23-8-24-15/h2,4,8,12H,3,5-7H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyAUWULUKFCSNSEG-UHFFFAOYSA-N
XLogP2.53
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155101) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CSC(CNC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F.
What is the InChIKey of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is AUWULUKFCSNSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-29-12(17(18,19)20)6-22-16(27)13-10-7-26(5-3-11(10)28-25-13)15-9-2-4-21-14(9)23-8-24-15/h2,4,8,12H,3,5-7H2,1H3,(H,22,27)(H,21,23,24).
What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 155155101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).