1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea

C34H40F3N5O4SSi — CID 142518584

IUPAC1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
SMILESCC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=S)NCCCO)cc4C(F)(F)F)c23)cc1C#N
InChIInChI=1S/C34H40F3N5O4SSi/c1-22(2)45-28-9-7-23(17-24(28)19-38)26-20-42(21-44-15-16-48(3,4)5)32-31(26)30(11-13-39-32)46-29-10-8-25(18-27(29)34(35,36)37)41-33(47)40-12-6-14-43/h7-11,13,17-18,20,22,43H,6,12,14-16,21H2,1-5H3,(H2,40,41,47)
InChIKeyJRTRIBQANBQUDY-UHFFFAOYSA-N
MW699.87 g/mol
LogP8.15
Rot. Bonds14

About 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea

1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea (PubChem CID 142518584) has the molecular formula C34H40F3N5O4SSi and a molecular weight of 699.87 g/mol. Its IUPAC name is 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
PubChem CID142518584
Molecular FormulaC34H40F3N5O4SSi
Molecular Weight699.87 g/mol
Exact Mass699.25
IUPAC Name1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
SMILESCC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=S)NCCCO)cc4C(F)(F)F)c23)cc1C#N
InChIInChI=1S/C34H40F3N5O4SSi/c1-22(2)45-28-9-7-23(17-24(28)19-38)26-20-42(21-44-15-16-48(3,4)5)32-31(26)30(11-13-39-32)46-29-10-8-25(18-27(29)34(35,36)37)41-33(47)40-12-6-14-43/h7-11,13,17-18,20,22,43H,6,12,14-16,21H2,1-5H3,(H2,40,41,47)
InChIKeyJRTRIBQANBQUDY-UHFFFAOYSA-N
XLogP8.15
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea (CID 142518584) is 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea is CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=S)NCCCO)cc4C(F)(F)F)c23)cc1C#N.
What is the InChIKey of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The InChIKey is JRTRIBQANBQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O4SSi/c1-22(2)45-28-9-7-23(17-24(28)19-38)26-20-42(21-44-15-16-48(3,4)5)32-31(26)30(11-13-39-32)46-29-10-8-25(18-27(29)34(35,36)37)41-33(47)40-12-6-14-43/h7-11,13,17-18,20,22,43H,6,12,14-16,21H2,1-5H3,(H2,40,41,47).
What are the key properties of 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea has a molecular weight of 699.87 g/mol, XLogP of 8.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 142518584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).