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

C17H17F3N6O3 — CID 155155054

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NC(CO)CC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)5-9(7-27)24-16(28)13-11-6-26(4-2-12(11)29-25-13)15-10-1-3-21-14(10)22-8-23-15/h1,3,8-9,27H,2,4-7H2,(H,24,28)(H,21,22,23)
InChIKeyPXGZGPLNLWQZCC-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.55
Rot. Bonds5

About 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-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-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155155054) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-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-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155054
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NC(CO)CC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)5-9(7-27)24-16(28)13-11-6-26(4-2-12(11)29-25-13)15-10-1-3-21-14(10)22-8-23-15/h1,3,8-9,27H,2,4-7H2,(H,24,28)(H,21,22,23)
InChIKeyPXGZGPLNLWQZCC-UHFFFAOYSA-N
XLogP1.55
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-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-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-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-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155054) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-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-trifluoro-1-hydroxybutan-2-yl)-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-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is O=C(NC(CO)CC(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-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is PXGZGPLNLWQZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c18-17(19,20)5-9(7-27)24-16(28)13-11-6-26(4-2-12(11)29-25-13)15-10-1-3-21-14(10)22-8-23-15/h1,3,8-9,27H,2,4-7H2,(H,24,28)(H,21,22,23).
What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-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-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 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-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 155155054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).