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

C17H17F3N6O4S — CID 155154963

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCS(=O)(=O)C(CNC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F
InChIInChI=1S/C17H17F3N6O4S/c1-31(28,29)12(17(18,19)20)6-22-16(27)13-10-7-26(5-3-11(10)30-25-13)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)
InChIKeyOHKAPIQRCMTJRV-UHFFFAOYSA-N
MW458.42 g/mol
LogP1.21
Rot. Bonds5

About 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155154963) has the molecular formula C17H17F3N6O4S and a molecular weight of 458.42 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155154963
Molecular FormulaC17H17F3N6O4S
Molecular Weight458.42 g/mol
Exact Mass458.10
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCS(=O)(=O)C(CNC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F
InChIInChI=1S/C17H17F3N6O4S/c1-31(28,29)12(17(18,19)20)6-22-16(27)13-10-7-26(5-3-11(10)30-25-13)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)
InChIKeyOHKAPIQRCMTJRV-UHFFFAOYSA-N
XLogP1.21
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-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-methylsulfonylpropyl)-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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155154963) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-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-methylsulfonylpropyl)-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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CS(=O)(=O)C(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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is OHKAPIQRCMTJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4S/c1-31(28,29)12(17(18,19)20)6-22-16(27)13-10-7-26(5-3-11(10)30-25-13)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-methylsulfonylpropyl)-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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 458.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 155154963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).