2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one

C39H46ClF6N11O5Si — CID 165077881

About 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one

2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one (PubChem CID 165077881) has the molecular formula C39H46ClF6N11O5Si and a molecular weight of 926.40 g/mol. Its IUPAC name is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 165077881
• Molecular Formula: C39H46ClF6N11O5Si
• Molecular Weight: 926.40 g/mol
• Exact Mass: 925.30
• IUPAC Name: 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
• SMILES: C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=C(CCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1noc2c1CNCC2
• InChI: InChI=1S/C17H16F3N5O2.C12H18ClN3OSi.C10H12F3N3O2/c18-17(19,20)5-1-2-12(26)14-11-8-25(7-4-13(11)27-24-14)16-10-3-6-21-15(10)22-9-23-16;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8/h3,6,9H,1-2,4-5,7-8H2,(H,21,22,23);4-5,8H,6-7,9H2,1-3H3;14H,1-5H2,(H,15,17)
• InChIKey: UPWPNRBJSMDUSQ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 195.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.40
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one (CID 165077881) is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one.

What is the SMILES notation for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The canonical SMILES for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one is C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=C(CCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1noc2c1CNCC2.

What is the InChIKey of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

The InChIKey is UPWPNRBJSMDUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2.C12H18ClN3OSi.C10H12F3N3O2/c18-17(19,20)5-1-2-12(26)14-11-8-25(7-4-13(11)27-24-14)16-10-3-6-21-15(10)22-9-23-16;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8/h3,6,9H,1-2,4-5,7-8H2,(H,21,22,23);4-5,8H,6-7,9H2,1-3H3;14H,1-5H2,(H,15,17).

What are the key properties of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one has a molecular weight of 926.40 g/mol, XLogP of 7.82, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 165077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).