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

C17H17F3N6O2 — CID 155154996

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H17F3N6O2/c18-17(19,20)4-1-5-22-16(27)13-11-8-26(7-3-12(11)28-25-13)15-10-2-6-21-14(10)23-9-24-15/h2,6,9H,1,3-5,7-8H2,(H,22,27)(H,21,23,24)
InChIKeyNBLCNXOINVBXQV-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.58
Rot. Bonds5

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

5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155154996) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155154996
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H17F3N6O2/c18-17(19,20)4-1-5-22-16(27)13-11-8-26(7-3-12(11)28-25-13)15-10-2-6-21-14(10)23-9-24-15/h2,6,9H,1,3-5,7-8H2,(H,22,27)(H,21,23,24)
InChIKeyNBLCNXOINVBXQV-UHFFFAOYSA-N
XLogP2.58
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155154996) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is O=C(NCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is NBLCNXOINVBXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c18-17(19,20)4-1-5-22-16(27)13-11-8-26(7-3-12(11)28-25-13)15-10-2-6-21-14(10)23-9-24-15/h2,6,9H,1,3-5,7-8H2,(H,22,27)(H,21,23,24).
What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 394.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 155154996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).