4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide

C37H45F2N5O6Si — CID 174024747

IUPAC4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide
SMILESCOCCCN(C)C(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC5=NCC6(COC6)CO5)cc4F)c23)cc1
InChIInChI=1S/C37H45F2N5O6Si/c1-43(13-6-14-46-2)35(45)26-9-7-25(8-10-26)28-19-44(24-47-15-16-51(3,4)5)34-32(28)31(11-12-40-34)50-33-29(38)17-27(18-30(33)39)42-36-41-20-37(23-49-36)21-48-22-37/h7-12,17-19H,6,13-16,20-24H2,1-5H3,(H,41,42)
InChIKeyWGGSFXQDXBLWKW-UHFFFAOYSA-N
MW721.88 g/mol
LogP7.01
Rot. Bonds14

About 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide

4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide (PubChem CID 174024747) has the molecular formula C37H45F2N5O6Si and a molecular weight of 721.88 g/mol. Its IUPAC name is 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide
PubChem CID174024747
Molecular FormulaC37H45F2N5O6Si
Molecular Weight721.88 g/mol
Exact Mass721.31
IUPAC Name4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide
SMILESCOCCCN(C)C(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC5=NCC6(COC6)CO5)cc4F)c23)cc1
InChIInChI=1S/C37H45F2N5O6Si/c1-43(13-6-14-46-2)35(45)26-9-7-25(8-10-26)28-19-44(24-47-15-16-51(3,4)5)34-32(28)31(11-12-40-34)50-33-29(38)17-27(18-30(33)39)42-36-41-20-37(23-49-36)21-48-22-37/h7-12,17-19H,6,13-16,20-24H2,1-5H3,(H,41,42)
InChIKeyWGGSFXQDXBLWKW-UHFFFAOYSA-N
XLogP7.01
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.88
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide?
The IUPAC name of 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide (CID 174024747) is 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide.
What is the SMILES notation for 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide?
The canonical SMILES for 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide is COCCCN(C)C(=O)c1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC5=NCC6(COC6)CO5)cc4F)c23)cc1.
What is the InChIKey of 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide?
The InChIKey is WGGSFXQDXBLWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F2N5O6Si/c1-43(13-6-14-46-2)35(45)26-9-7-25(8-10-26)28-19-44(24-47-15-16-51(3,4)5)34-32(28)31(11-12-40-34)50-33-29(38)17-27(18-30(33)39)42-36-41-20-37(23-49-36)21-48-22-37/h7-12,17-19H,6,13-16,20-24H2,1-5H3,(H,41,42).
What are the key properties of 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide?
4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide has a molecular weight of 721.88 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-dioxa-8-azaspiro[3.5]non-7-en-7-ylamino)-2,6-difluorophenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)-N-methylbenzamide is sourced from PubChem (CID 174024747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).