4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride

C42H41ClF2N8OSi — CID 159451896

IUPAC4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc(N)c2)cc2c(-c3ccc(F)cc3)ccnc21.Cl.Nc1cc(-c2cc3c(-c4ccc(F)cc4)ccnc3[nH]2)ccn1
InChIInChI=1S/C24H27FN4OSi.C18H13FN4.ClH/c1-31(2,3)13-12-30-16-29-22(18-8-10-27-23(26)14-18)15-21-20(9-11-28-24(21)29)17-4-6-19(25)7-5-17;19-13-3-1-11(2-4-13)14-6-8-22-18-15(14)10-16(23-18)12-5-7-21-17(20)9-12;/h4-11,14-15H,12-13,16H2,1-3H3,(H2,26,27);1-10H,(H2,20,21)(H,22,23);1H
InChIKeyAEIYCOHXARKWPD-UHFFFAOYSA-N
MW775.38 g/mol
LogP10.23
Rot. Bonds9

About 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride

4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride (PubChem CID 159451896) has the molecular formula C42H41ClF2N8OSi and a molecular weight of 775.38 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
PubChem CID159451896
Molecular FormulaC42H41ClF2N8OSi
Molecular Weight775.38 g/mol
Exact Mass774.28
IUPAC Name4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc(N)c2)cc2c(-c3ccc(F)cc3)ccnc21.Cl.Nc1cc(-c2cc3c(-c4ccc(F)cc4)ccnc3[nH]2)ccn1
InChIInChI=1S/C24H27FN4OSi.C18H13FN4.ClH/c1-31(2,3)13-12-30-16-29-22(18-8-10-27-23(26)14-18)15-21-20(9-11-28-24(21)29)17-4-6-19(25)7-5-17;19-13-3-1-11(2-4-13)14-6-8-22-18-15(14)10-16(23-18)12-5-7-21-17(20)9-12;/h4-11,14-15H,12-13,16H2,1-3H3,(H2,26,27);1-10H,(H2,20,21)(H,22,23);1H
InChIKeyAEIYCOHXARKWPD-UHFFFAOYSA-N
XLogP10.23
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.38
LogP ≤ 510.23
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'}

Analyze 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride with MolForge

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Related Compounds

4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-phenylimidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 71451913
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)pyridin-2-amine
CID 86292429
N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
CID 86292630
3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86293396
4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylpiperidine-1-carboxamide
CID 90411112
4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)aniline
CID 90411757
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 90413063
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 90413707
US9796708, Example 634
CID 90419658
4-[5-[4-[4-[5-[4-(difluoromethyl)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118356314
4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406186
US9796708, Example 312
CID 90420282

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
The IUPAC name of 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride (CID 159451896) is 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride is C[Si](C)(C)CCOCn1c(-c2ccnc(N)c2)cc2c(-c3ccc(F)cc3)ccnc21.Cl.Nc1cc(-c2cc3c(-c4ccc(F)cc4)ccnc3[nH]2)ccn1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
The InChIKey is AEIYCOHXARKWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OSi.C18H13FN4.ClH/c1-31(2,3)13-12-30-16-29-22(18-8-10-27-23(26)14-18)15-21-20(9-11-28-24(21)29)17-4-6-19(25)7-5-17;19-13-3-1-11(2-4-13)14-6-8-22-18-15(14)10-16(23-18)12-5-7-21-17(20)9-12;/h4-11,14-15H,12-13,16H2,1-3H3,(H2,26,27);1-10H,(H2,20,21)(H,22,23);1H.
What are the key properties of 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride?
4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride has a molecular weight of 775.38 g/mol, XLogP of 10.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 159451896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).