4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine

C20H24ClF3N4OSi — CID 169097916

IUPAC4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc(NCC(F)(F)F)c2)cc2cnc(Cl)cc21
InChIInChI=1S/C20H24ClF3N4OSi/c1-30(2,3)7-6-29-13-28-16(8-15-11-26-18(21)10-17(15)28)14-4-5-25-19(9-14)27-12-20(22,23)24/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,25,27)
InChIKeyZEXNWIKYNWFKFJ-UHFFFAOYSA-N
MW456.97 g/mol
LogP6.04
Rot. Bonds8

About 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine

4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine (PubChem CID 169097916) has the molecular formula C20H24ClF3N4OSi and a molecular weight of 456.97 g/mol. Its IUPAC name is 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
PubChem CID169097916
Molecular FormulaC20H24ClF3N4OSi
Molecular Weight456.97 g/mol
Exact Mass456.14
IUPAC Name4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc(NCC(F)(F)F)c2)cc2cnc(Cl)cc21
InChIInChI=1S/C20H24ClF3N4OSi/c1-30(2,3)7-6-29-13-28-16(8-15-11-26-18(21)10-17(15)28)14-4-5-25-19(9-14)27-12-20(22,23)24/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,25,27)
InChIKeyZEXNWIKYNWFKFJ-UHFFFAOYSA-N
XLogP6.04
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The IUPAC name of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine (CID 169097916) is 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine.
What is the SMILES notation for 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The canonical SMILES for 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine is C[Si](C)(C)CCOCn1c(-c2ccnc(NCC(F)(F)F)c2)cc2cnc(Cl)cc21.
What is the InChIKey of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
The InChIKey is ZEXNWIKYNWFKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4OSi/c1-30(2,3)7-6-29-13-28-16(8-15-11-26-18(21)10-17(15)28)14-4-5-25-19(9-14)27-12-20(22,23)24/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,25,27).
What are the key properties of 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine?
4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine has a molecular weight of 456.97 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine is sourced from PubChem (CID 169097916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).